(2R)-1-[(4R)-2-{2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 2684
• Molecular Formular: C56H55N15O10S6
• Molecular Mass: 1290.5204
• Monoisotopic Mass: 1289.25805904
• SMILES: CNC(=O)C[C@@H]1NC(=O)c2csc(n2)c2ccc(nc2c2csc(n2)c2csc(n2)[C@@H](NC(=O)CNC(=O)c2c(COC)sc(n2)[C@@H](NC(=O)c2c(C)sc1n2)C(C)C)[C@@H](O)c1ccccc1)c1nc(cs1)C1=N[C@H](CO1)C(=O)N1CCC[C@@H]1C(=O)N
• Canonical SMILES: COCc1sc2nc1C(=O)NCC(=O)N[C@H](c1scc(n1)c1scc(n1)c1c(c3nc(C(=O)N[C@H](c4nc(C(=O)N[C@H]2C(C)C)c(C)s4)CC(=O)NC)cs3)ccc(n1)c1scc(n1)C1=N[C@H](CO1)C(=O)N1CCC[C@@H]1C(=O)N)[C@H](c1ccccc1)O
• InChI: InChI=1S/C56H55N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,13-14,20-24,29-30,35,39,43-44,74H,9,12,15-19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)/t29-,30+,35+,39-,43-,44-/m0/s1
• InChIKey: JMDULECOHIXMNX-RGTZWTTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-[(4R)-2-{2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-1-[(4R)-2-{2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-25-isopropyl-28-(methoxymethyl)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: Ge2270a

Database IDs

• CAS Number: 2007-07-0
• PubChem SID: 160966133; 46508431
• PubChem CID: 46936544

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.11254
• H Acceptors: 17
• H Donor: 7
• LogD (pH = 5.5): 4.268487
• LogD (pH = 7.4): 4.268416
• Log P: 4.268491
• Molar Refractivity: 350.4893 cm^3
• Polarizability: 125.100945 Å^3
• Polar Surface Area: 350.18 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 3.99
• LOG S: -5.01
• Solubility (Water): 1.25e-02 g/l

DETAILS

DrugBank - DB02975

Drug information: experimental