(2R,3S,4R,5R,6R)-2-{[(2S,3R,4R,5R,6R)-2-[(1R)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S,4S)-4-{[(1S,2R)-1-[(2-{4-[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}ethyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-3-hydroxy-4-methylbutan-2-yl]carbamoyl}-1-(1H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate

• ChemBase ID: 202159
• Molecular Formular: C57H89N19O21S2
• Molecular Mass: 1440.56126
• Monoisotopic Mass: 1439.59218296
• SMILES: [C@@H]1([C@H](O[C@@H]([C@@H]([C@H]1O)O)CO)O[C@H](C(C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc1nc(c2nc(cs2)C(=O)NCCCNCCCCN)cs1)[C@H](O)C)C)O)C)NC(=O)c1nc(nc(c1C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c1nc[nH]c1)O[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CO)O)OC(=O)N)O
• Canonical SMILES: NCCCCNCCCNC(=O)c1csc(n1)c1csc(n1)CCNC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@@H]([C@H](NC(=O)C([C@H](c1nc[nH]c1)O[C@H]1O[C@H](CO)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)OC(=O)N)O)O)O)NC(=O)c1nc(nc(c1C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C)O)C
• InChI: InChI=1S/C57H89N19O21S2/c1-22-35(73-48(76-46(22)61)27(14-33(60)80)68-15-26(59)47(62)86)52(90)75-37(43(28-16-65-21-69-28)95-56-45(41(84)39(82)31(17-77)94-56)96-55-42(85)44(97-57(63)92)40(83)32(18-78)93-55)53(91)70-24(3)38(81)23(2)49(87)74-36(25(4)79)51(89)67-13-8-34-71-30(20-98-34)54-72-29(19-99-54)50(88)66-12-7-11-64-10-6-5-9-58/h16,19-21,23-27,31-32,36-45,55-56,64,68,77-79,81-85H,5-15,17-18,58-59H2,1-4H3,(H2,60,80)(H2,62,86)(H2,63,92)(H,65,69)(H,66,88)(H,67,89)(H,70,91)(H,74,87)(H,75,90)(H2,61,73,76)/t23-,24+,25+,26-,27-,31+,32+,36-,37?,38-,39-,40+,41+,42-,43-,44+,45+,55+,56+/m0/s1
• InChIKey: QYOAUOAXCQAEMW-OUNSJABCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R,6R)-2-{[(2S,3R,4R,5R,6R)-2-[(1R)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S,4S)-4-{[(1S,2R)-1-[(2-{4-[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}ethyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-3-hydroxy-4-methylbutan-2-yl]carbamoyl}-1-(1H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate
• IUPAC Traditional name: (2R,3S,4R,5R,6R)-2-{[(2S,3R,4R,5R,6R)-2-[(1R)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S,4S)-4-{[(1S,2R)-1-[(2-{4-[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}ethyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-3-hydroxy-4-methylbutan-2-yl]carbamoyl}-1-(1H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate

Database IDs

• PubChem SID: 164258069
• PubChem CID: 16400006

CALCULATED PROPERTIES

• Acid pKa: 11.473379
• H Acceptors: 30
• H Donor: 22
• LogD (pH = 5.5): -18.743866
• LogD (pH = 7.4): -15.598983
• Log P: -9.908088
• Molar Refractivity: 353.5357 cm^3
• Polarizability: 135.65266 Å^3
• Polar Surface Area: 665.12 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds