acetic acid;2-[(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclooctacos-1-yl]acetamide

C62H78N12O12 — CID 131634006

About acetic acid;2-[(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclooctacos-1-yl]acetamide

acetic acid;2-[(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclooctacos-1-yl]acetamide (PubChem CID 131634006) has the molecular formula C62H78N12O12 and a molecular weight of 1183.38 g/mol. Its IUPAC name is acetic acid;2-[(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclooctacos-1-yl]acetamide.

Molecular Properties

• Compound Name: acetic acid;2-[(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclooctacos-1-yl]acetamide
• PubChem CID: 131634006
• Molecular Formula: C62H78N12O12
• Molecular Weight: 1183.38 g/mol
• Exact Mass: 1182.59
• IUPAC Name: acetic acid;2-[(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclooctacos-1-yl]acetamide
• SMILES: CC(=O)O.C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCNC(=O)CCCN(CC(N)=O)C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C60H74N12O10.C2H4O2/c1-37(73)54-59(81)70-50(31-39-18-6-3-7-19-39)60(82)72(36-51(62)74)29-15-26-52(75)63-28-14-25-53(76)66-47(30-38-16-4-2-5-17-38)56(78)68-49(33-41-35-65-45-23-11-9-21-43(41)45)58(80)69-48(32-40-34-64-44-22-10-8-20-42(40)44)57(79)67-46(55(77)71-54)24-12-13-27-61;1-2(3)4/h2-11,16-23,34-35,37,46-50,54,64-65,73H,12-15,24-33,36,61H2,1H3,(H2,62,74)(H,63,75)(H,66,76)(H,67,79)(H,68,78)(H,69,80)(H,70,81)(H,71,77);1H3,(H,3,4)/t37-,46+,47+,48-,49+,50+,54+;/m1./s1
• InChIKey: OAISCAWXQQWLIC-NTYYTJCMSA-N
• XLogP: 1.43
• TPSA: 382.23 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.38
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclooctacos-1-yl]acetamide?

The IUPAC name of acetic acid;2-[(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclooctacos-1-yl]acetamide (CID 131634006) is acetic acid;2-[(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclooctacos-1-yl]acetamide.

What is the SMILES notation for acetic acid;2-[(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclooctacos-1-yl]acetamide?

The canonical SMILES for acetic acid;2-[(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclooctacos-1-yl]acetamide is CC(=O)O.C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCNC(=O)CCCN(CC(N)=O)C(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of acetic acid;2-[(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclooctacos-1-yl]acetamide?

The InChIKey is OAISCAWXQQWLIC-NTYYTJCMSA-N. The full InChI is InChI=1S/C60H74N12O10.C2H4O2/c1-37(73)54-59(81)70-50(31-39-18-6-3-7-19-39)60(82)72(36-51(62)74)29-15-26-52(75)63-28-14-25-53(76)66-47(30-38-16-4-2-5-17-38)56(78)68-49(33-41-35-65-45-23-11-9-21-43(41)45)58(80)69-48(32-40-34-64-44-22-10-8-20-42(40)44)57(79)67-46(55(77)71-54)24-12-13-27-61;1-2(3)4/h2-11,16-23,34-35,37,46-50,54,64-65,73H,12-15,24-33,36,61H2,1H3,(H2,62,74)(H,63,75)(H,66,76)(H,67,79)(H,68,78)(H,69,80)(H,70,81)(H,71,77);1H3,(H,3,4)/t37-,46+,47+,48-,49+,50+,54+;/m1./s1.

What are the key properties of acetic acid;2-[(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclooctacos-1-yl]acetamide?

acetic acid;2-[(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclooctacos-1-yl]acetamide has a molecular weight of 1183.38 g/mol, XLogP of 1.43, 15 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclooctacos-1-yl]acetamide is sourced from PubChem (CID 131634006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).