(3S,6S,9S,15S,18S,21S,24S,31S,34S)-18-benzyl-21-[(1R)-1-hydroxyethyl]-N,1,4,9,10,16,25,28,34-nonamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,6,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-15-propan-2-yl-1,4,7,10,13,16,19,25,28-nonazacyclotetratriacontane-31-carboxamide

C77H119N11O15 — CID 148839859

About (3S,6S,9S,15S,18S,21S,24S,31S,34S)-18-benzyl-21-[(1R)-1-hydroxyethyl]-N,1,4,9,10,16,25,28,34-nonamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,6,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-15-propan-2-yl-1,4,7,10,13,16,19,25,28-nonazacyclotetratriacontane-31-carboxamide

(3S,6S,9S,15S,18S,21S,24S,31S,34S)-18-benzyl-21-[(1R)-1-hydroxyethyl]-N,1,4,9,10,16,25,28,34-nonamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,6,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-15-propan-2-yl-1,4,7,10,13,16,19,25,28-nonazacyclotetratriacontane-31-carboxamide (PubChem CID 148839859) has the molecular formula C77H119N11O15 and a molecular weight of 1438.86 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,24S,31S,34S)-18-benzyl-21-[(1R)-1-hydroxyethyl]-N,1,4,9,10,16,25,28,34-nonamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,6,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-15-propan-2-yl-1,4,7,10,13,16,19,25,28-nonazacyclotetratriacontane-31-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18S,21S,24S,31S,34S)-18-benzyl-21-[(1R)-1-hydroxyethyl]-N,1,4,9,10,16,25,28,34-nonamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,6,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-15-propan-2-yl-1,4,7,10,13,16,19,25,28-nonazacyclotetratriacontane-31-carboxamide
• PubChem CID: 148839859
• Molecular Formula: C77H119N11O15
• Molecular Weight: 1438.86 g/mol
• Exact Mass: 1437.89
• IUPAC Name: (3S,6S,9S,15S,18S,21S,24S,31S,34S)-18-benzyl-21-[(1R)-1-hydroxyethyl]-N,1,4,9,10,16,25,28,34-nonamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,6,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-15-propan-2-yl-1,4,7,10,13,16,19,25,28-nonazacyclotetratriacontane-31-carboxamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)C[C@@H](C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)C[C@@H](C)C(=O)N2CCCCC2)CC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O
• InChI: InChI=1S/C77H119N11O15/c1-46(2)35-58-75(101)86(18)62(37-48(5)6)77(103)83(15)51(10)63(90)41-56(74(100)85(17)61(40-55-31-25-21-26-32-55)64(91)38-50(9)73(99)88-33-27-22-28-34-88)42-66(93)81(13)45-68(95)84(16)60(36-47(3)4)65(92)43-57(53(12)89)71(97)80-59(39-54-29-23-20-24-30-54)76(102)87(19)69(49(7)8)72(98)78-44-67(94)82(14)52(11)70(96)79-58/h20-21,23-26,29-32,46-53,56-62,69,89H,22,27-28,33-45H2,1-19H3,(H,78,98)(H,79,96)(H,80,97)/t50-,51+,52+,53-,56+,57+,58+,59+,60+,61+,62+,69+/m1/s1
• InChIKey: OVILTHZVNFAAED-ZRDDFNLRSA-N
• XLogP: 4.36
• TPSA: 321.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1438.86
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,24S,31S,34S)-18-benzyl-21-[(1R)-1-hydroxyethyl]-N,1,4,9,10,16,25,28,34-nonamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,6,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-15-propan-2-yl-1,4,7,10,13,16,19,25,28-nonazacyclotetratriacontane-31-carboxamide?

The IUPAC name of (3S,6S,9S,15S,18S,21S,24S,31S,34S)-18-benzyl-21-[(1R)-1-hydroxyethyl]-N,1,4,9,10,16,25,28,34-nonamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,6,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-15-propan-2-yl-1,4,7,10,13,16,19,25,28-nonazacyclotetratriacontane-31-carboxamide (CID 148839859) is (3S,6S,9S,15S,18S,21S,24S,31S,34S)-18-benzyl-21-[(1R)-1-hydroxyethyl]-N,1,4,9,10,16,25,28,34-nonamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,6,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-15-propan-2-yl-1,4,7,10,13,16,19,25,28-nonazacyclotetratriacontane-31-carboxamide.

What is the SMILES notation for (3S,6S,9S,15S,18S,21S,24S,31S,34S)-18-benzyl-21-[(1R)-1-hydroxyethyl]-N,1,4,9,10,16,25,28,34-nonamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,6,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-15-propan-2-yl-1,4,7,10,13,16,19,25,28-nonazacyclotetratriacontane-31-carboxamide?

The canonical SMILES for (3S,6S,9S,15S,18S,21S,24S,31S,34S)-18-benzyl-21-[(1R)-1-hydroxyethyl]-N,1,4,9,10,16,25,28,34-nonamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,6,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-15-propan-2-yl-1,4,7,10,13,16,19,25,28-nonazacyclotetratriacontane-31-carboxamide is CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)C[C@@H](C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)C[C@@H](C)C(=O)N2CCCCC2)CC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,24S,31S,34S)-18-benzyl-21-[(1R)-1-hydroxyethyl]-N,1,4,9,10,16,25,28,34-nonamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,6,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-15-propan-2-yl-1,4,7,10,13,16,19,25,28-nonazacyclotetratriacontane-31-carboxamide?

The InChIKey is OVILTHZVNFAAED-ZRDDFNLRSA-N. The full InChI is InChI=1S/C77H119N11O15/c1-46(2)35-58-75(101)86(18)62(37-48(5)6)77(103)83(15)51(10)63(90)41-56(74(100)85(17)61(40-55-31-25-21-26-32-55)64(91)38-50(9)73(99)88-33-27-22-28-34-88)42-66(93)81(13)45-68(95)84(16)60(36-47(3)4)65(92)43-57(53(12)89)71(97)80-59(39-54-29-23-20-24-30-54)76(102)87(19)69(49(7)8)72(98)78-44-67(94)82(14)52(11)70(96)79-58/h20-21,23-26,29-32,46-53,56-62,69,89H,22,27-28,33-45H2,1-19H3,(H,78,98)(H,79,96)(H,80,97)/t50-,51+,52+,53-,56+,57+,58+,59+,60+,61+,62+,69+/m1/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,24S,31S,34S)-18-benzyl-21-[(1R)-1-hydroxyethyl]-N,1,4,9,10,16,25,28,34-nonamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,6,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-15-propan-2-yl-1,4,7,10,13,16,19,25,28-nonazacyclotetratriacontane-31-carboxamide?

(3S,6S,9S,15S,18S,21S,24S,31S,34S)-18-benzyl-21-[(1R)-1-hydroxyethyl]-N,1,4,9,10,16,25,28,34-nonamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,6,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-15-propan-2-yl-1,4,7,10,13,16,19,25,28-nonazacyclotetratriacontane-31-carboxamide has a molecular weight of 1438.86 g/mol, XLogP of 4.36, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,24S,31S,34S)-18-benzyl-21-[(1R)-1-hydroxyethyl]-N,1,4,9,10,16,25,28,34-nonamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,6,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-15-propan-2-yl-1,4,7,10,13,16,19,25,28-nonazacyclotetratriacontane-31-carboxamide is sourced from PubChem (CID 148839859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).