2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide

C52H82N12O13 — CID 16741430

About 2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide

2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide (PubChem CID 16741430) has the molecular formula C52H82N12O13 and a molecular weight of 1083.30 g/mol. Its IUPAC name is 2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide
• PubChem CID: 16741430
• Molecular Formula: C52H82N12O13
• Molecular Weight: 1083.30 g/mol
• Exact Mass: 1082.61
• IUPAC Name: 2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide
• SMILES: CCCCCCCC[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C52H82N12O13/c1-9-10-11-12-13-14-19-34-45(70)60-37(22-31-25-55-33-18-16-15-17-32(31)33)50(75)63-42(29(7)65)51(76)56-28(6)44(69)58-38(23-40(53)67)47(72)61-39(24-41(54)68)48(73)59-36(21-27(4)5)49(74)64-43(30(8)66)52(77)62-35(20-26(2)3)46(71)57-34/h15-18,25-30,34-39,42-43,55,65-66H,9-14,19-24H2,1-8H3,(H2,53,67)(H2,54,68)(H,56,76)(H,57,71)(H,58,69)(H,59,73)(H,60,70)(H,61,72)(H,62,77)(H,63,75)(H,64,74)/t28-,29+,30+,34+,35+,36+,37-,38-,39+,42-,43-/m0/s1
• InChIKey: LUSCMWZZNQTJOS-SNMLJGBRSA-N
• XLogP: -1.54
• TPSA: 404.33 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.30
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide?

The IUPAC name of 2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide (CID 16741430) is 2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide.

What is the SMILES notation for 2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide?

The canonical SMILES for 2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide is CCCCCCCC[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide?

The InChIKey is LUSCMWZZNQTJOS-SNMLJGBRSA-N. The full InChI is InChI=1S/C52H82N12O13/c1-9-10-11-12-13-14-19-34-45(70)60-37(22-31-25-55-33-18-16-15-17-32(31)33)50(75)63-42(29(7)65)51(76)56-28(6)44(69)58-38(23-40(53)67)47(72)61-39(24-41(54)68)48(73)59-36(21-27(4)5)49(74)64-43(30(8)66)52(77)62-35(20-26(2)3)46(71)57-34/h15-18,25-30,34-39,42-43,55,65-66H,9-14,19-24H2,1-8H3,(H2,53,67)(H2,54,68)(H,56,76)(H,57,71)(H,58,69)(H,59,73)(H,60,70)(H,61,72)(H,62,77)(H,63,75)(H,64,74)/t28-,29+,30+,34+,35+,36+,37-,38-,39+,42-,43-/m0/s1.

What are the key properties of 2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide?

2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide has a molecular weight of 1083.30 g/mol, XLogP of -1.54, 19 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide is sourced from PubChem (CID 16741430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).