N-[(1R)-3-amino-1-{[(1R)-1-{[(1R)-3-amino-1-{[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methyloctanamide

• ChemBase ID: 192434
• Molecular Formular: C51H96N16O14
• Molecular Mass: 1157.40674
• Monoisotopic Mass: 1156.72919183
• SMILES: N1[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CCN)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CCCCC(CC)C)CCN)C(O)C)CCN)C(O)C)CCN)CCN)C(O)C
• Canonical SMILES: NCC[C@H](C(=O)N[C@H]1CCNC(=O)[C@H](NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)CCN)CC(C)C)C(O)C)CCN)C(O)C)NC(=O)[C@@H](C(O)C)NC(=O)[C@H](NC(=O)CCCCC(CC)C)CCN
• InChI: InChI=1S/C51H96N16O14/c1-8-27(4)11-9-10-12-38(71)58-31(13-19-52)46(76)66-40(29(6)69)50(80)63-34(16-22-55)43(73)61-36-18-24-57-49(79)39(28(5)68)65-47(77)35(17-23-56)60-42(72)33(15-21-54)62-51(81)41(30(7)70)67-48(78)37(25-26(2)3)64-44(74)32(14-20-53)59-45(36)75/h26-37,39-41,68-70H,8-25,52-56H2,1-7H3,(H,57,79)(H,58,71)(H,59,75)(H,60,72)(H,61,73)(H,62,81)(H,63,80)(H,64,74)(H,65,77)(H,66,76)(H,67,78)/t27?,28?,29?,30?,31-,32-,33-,34-,35-,36-,37+,39-,40-,41-/m1/s1
• InChIKey: XRBFWBMDMQIAQF-JJTZAQTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R)-3-amino-1-{[(1R)-1-{[(1R)-3-amino-1-{[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methyloctanamide
• IUPAC Traditional name: N-[(1R)-3-amino-1-{[(1R)-1-{[(1R)-3-amino-1-{[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methyloctanamide

Database IDs

• PubChem SID: 164248344
• PubChem CID: 42648575

CALCULATED PROPERTIES

• Acid pKa: 11.512793
• H Acceptors: 19
• H Donor: 19
• LogD (pH = 5.5): -24.499416
• LogD (pH = 7.4): -20.00499
• Log P: -9.535831
• Molar Refractivity: 294.559 cm^3
• Polarizability: 117.028885 Å^3
• Polar Surface Area: 510.89 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds