2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid

C52H66N10O11 — CID 10102519

About 2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid

2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid (PubChem CID 10102519) has the molecular formula C52H66N10O11 and a molecular weight of 1007.16 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid
• PubChem CID: 10102519
• Molecular Formula: C52H66N10O11
• Molecular Weight: 1007.16 g/mol
• Exact Mass: 1006.49
• IUPAC Name: 2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C52H66N10O11/c1-29(2)44-52(73)62-23-11-17-42(62)51(72)60-39(25-32-18-20-34(63)21-19-32)48(69)59-41(27-43(64)65)50(71)57-38(24-31-12-5-4-6-13-31)47(68)58-40(26-33-28-54-36-15-8-7-14-35(33)36)49(70)56-37(16-9-10-22-53)46(67)55-30(3)45(66)61-44/h4-8,12-15,18-21,28-30,37-42,44,54,63H,9-11,16-17,22-27,53H2,1-3H3,(H,55,67)(H,56,70)(H,57,71)(H,58,68)(H,59,69)(H,60,72)(H,61,66)(H,64,65)/t30-,37-,38-,39-,40-,41-,42-,44-/m0/s1
• InChIKey: APOLYTJSSKGYDB-JCMRZFRBSA-N
• XLogP: 0.58
• TPSA: 323.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.16
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid (CID 10102519) is 2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid is CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of 2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid?

The InChIKey is APOLYTJSSKGYDB-JCMRZFRBSA-N. The full InChI is InChI=1S/C52H66N10O11/c1-29(2)44-52(73)62-23-11-17-42(62)51(72)60-39(25-32-18-20-34(63)21-19-32)48(69)59-41(27-43(64)65)50(71)57-38(24-31-12-5-4-6-13-31)47(68)58-40(26-33-28-54-36-15-8-7-14-35(33)36)49(70)56-37(16-9-10-22-53)46(67)55-30(3)45(66)61-44/h4-8,12-15,18-21,28-30,37-42,44,54,63H,9-11,16-17,22-27,53H2,1-3H3,(H,55,67)(H,56,70)(H,57,71)(H,58,68)(H,59,69)(H,60,72)(H,61,66)(H,64,65)/t30-,37-,38-,39-,40-,41-,42-,44-/m0/s1.

What are the key properties of 2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid?

2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid has a molecular weight of 1007.16 g/mol, XLogP of 0.58, 13 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid is sourced from PubChem (CID 10102519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).