(3R)-3-[(3S,6S,9R,15S,18S,21S,24S,30S,31R)-30-[[(2R,5R)-7-amino-5-[[(2S)-2-[(4-heptylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-4,7-dioxoheptanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-21-(carboxymethyl)-9-(hydroxymethyl)-15,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,22,25,28-heptazacyclohentriacont-6-yl]butanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (3R)-3-[(3S,6S,9R,15S,18S,21S,24S,30S,31R)-30-[[(2R,5R)-7-amino-5-[[(2S)-2-[(4-heptylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-4,7-dioxoheptanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-21-(carboxymethyl)-9-(hydroxymethyl)-15,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,22,25,28-heptazacyclohentriacont-6-yl]butanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3R)-3-[(3S,6S,9R,15S,18S,21S,24S,30S,31R)-30-[[(2R,5R)-7-amino-5-[[(2S)-2-[(4-heptylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-4,7-dioxoheptanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-21-(carboxymethyl)-9-(hydroxymethyl)-15,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,22,25,28-heptazacyclohentriacont-6-yl]butanoic acid

(3R)-3-[(3S,6S,9R,15S,18S,21S,24S,30S,31R)-30-[[(2R,5R)-7-amino-5-[[(2S)-2-[(4-heptylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-4,7-dioxoheptanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-21-(carboxymethyl)-9-(hydroxymethyl)-15,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,22,25,28-heptazacyclohentriacont-6-yl]butanoic acid (PubChem CID 161127358) has the molecular formula C77H104N14O22 and a molecular weight of 1577.75 g/mol. Its IUPAC name is (3R)-3-[(3S,6S,9R,15S,18S,21S,24S,30S,31R)-30-[[(2R,5R)-7-amino-5-[[(2S)-2-[(4-heptylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-4,7-dioxoheptanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-21-(carboxymethyl)-9-(hydroxymethyl)-15,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,22,25,28-heptazacyclohentriacont-6-yl]butanoic acid.

Molecular Properties

Compound Name	(3R)-3-[(3S,6S,9R,15S,18S,21S,24S,30S,31R)-30-[[(2R,5R)-7-amino-5-[[(2S)-2-[(4-heptylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-4,7-dioxoheptanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-21-(carboxymethyl)-9-(hydroxymethyl)-15,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,22,25,28-heptazacyclohentriacont-6-yl]butanoic acid
PubChem CID	161127358
Molecular Formula	C77H104N14O22
Molecular Weight	1577.75 g/mol
Exact Mass	1576.74
IUPAC Name	(3R)-3-[(3S,6S,9R,15S,18S,21S,24S,30S,31R)-30-[[(2R,5R)-7-amino-5-[[(2S)-2-[(4-heptylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-4,7-dioxoheptanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-21-(carboxymethyl)-9-(hydroxymethyl)-15,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,22,25,28-heptazacyclohentriacont-6-yl]butanoic acid
SMILES	CCCCCCCc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)C(=O)N[C@@H]2C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](CO)C(=O)C[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c3ccccc3N)C(=O)O[C@@H]2C)cc1
InChI	InChI=1S/C77H104N14O22/c1-7-8-9-10-11-17-45-23-25-46(26-24-45)72(107)89-56(31-47-36-81-52-21-15-13-18-48(47)52)75(110)87-54(34-63(80)97)60(94)29-42(4)70(105)91-68-44(6)113-77(112)57(33-59(93)49-19-12-14-20-51(49)79)90-73(108)50(40(2)30-66(100)101)32-62(96)58(39-92)86-65(99)37-82-71(106)43(5)84-69(104)41(3)28-61(95)55(35-67(102)103)88-74(109)53(22-16-27-78)85-64(98)38-83-76(68)111/h12-15,18-21,23-26,36,40-44,50,53-58,68,81,92H,7-11,16-17,22,27-35,37-39,78-79H2,1-6H3,(H2,80,97)(H,82,106)(H,83,111)(H,84,104)(H,85,98)(H,86,99)(H,87,110)(H,88,109)(H,89,107)(H,90,108)(H,91,105)(H,100,101)(H,102,103)/t40-,41+,42-,43+,44-,50+,53+,54-,55+,56+,57+,58-,68+/m1/s1
InChIKey	LGMKRYXDRFVNKJ-JCUKJRQTSA-N
XLogP	-0.57
TPSA	591.33 Å²
H-Bond Donors	17
H-Bond Acceptors	22
Rotatable Bonds	31
Heavy Atoms	113
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1577.75
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze (3R)-3-[(3S,6S,9R,15S,18S,21S,24S,30S,31R)-30-[[(2R,5R)-7-amino-5-[[(2S)-2-[(4-heptylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-4,7-dioxoheptanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-21-(carboxymethyl)-9-(hydroxymethyl)-15,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,22,25,28-heptazacyclohentriacont-6-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3S,6S,9R,15S,18S,21S,24S,30S,31R)-30-[[(2R,5R)-7-amino-5-[[(2S)-2-[(4-heptylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-4,7-dioxoheptanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-21-(carboxymethyl)-9-(hydroxymethyl)-15,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,22,25,28-heptazacyclohentriacont-6-yl]butanoic acid?

The IUPAC name of (3R)-3-[(3S,6S,9R,15S,18S,21S,24S,30S,31R)-30-[[(2R,5R)-7-amino-5-[[(2S)-2-[(4-heptylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-4,7-dioxoheptanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-21-(carboxymethyl)-9-(hydroxymethyl)-15,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,22,25,28-heptazacyclohentriacont-6-yl]butanoic acid (CID 161127358) is (3R)-3-[(3S,6S,9R,15S,18S,21S,24S,30S,31R)-30-[[(2R,5R)-7-amino-5-[[(2S)-2-[(4-heptylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-4,7-dioxoheptanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-21-(carboxymethyl)-9-(hydroxymethyl)-15,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,22,25,28-heptazacyclohentriacont-6-yl]butanoic acid.

What is the SMILES notation for (3R)-3-[(3S,6S,9R,15S,18S,21S,24S,30S,31R)-30-[[(2R,5R)-7-amino-5-[[(2S)-2-[(4-heptylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-4,7-dioxoheptanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-21-(carboxymethyl)-9-(hydroxymethyl)-15,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,22,25,28-heptazacyclohentriacont-6-yl]butanoic acid?

The canonical SMILES for (3R)-3-[(3S,6S,9R,15S,18S,21S,24S,30S,31R)-30-[[(2R,5R)-7-amino-5-[[(2S)-2-[(4-heptylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-4,7-dioxoheptanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-21-(carboxymethyl)-9-(hydroxymethyl)-15,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,22,25,28-heptazacyclohentriacont-6-yl]butanoic acid is CCCCCCCc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)C(=O)N[C@@H]2C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](CO)C(=O)C[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c3ccccc3N)C(=O)O[C@@H]2C)cc1.

What is the InChIKey of (3R)-3-[(3S,6S,9R,15S,18S,21S,24S,30S,31R)-30-[[(2R,5R)-7-amino-5-[[(2S)-2-[(4-heptylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-4,7-dioxoheptanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-21-(carboxymethyl)-9-(hydroxymethyl)-15,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,22,25,28-heptazacyclohentriacont-6-yl]butanoic acid?

The InChIKey is LGMKRYXDRFVNKJ-JCUKJRQTSA-N. The full InChI is InChI=1S/C77H104N14O22/c1-7-8-9-10-11-17-45-23-25-46(26-24-45)72(107)89-56(31-47-36-81-52-21-15-13-18-48(47)52)75(110)87-54(34-63(80)97)60(94)29-42(4)70(105)91-68-44(6)113-77(112)57(33-59(93)49-19-12-14-20-51(49)79)90-73(108)50(40(2)30-66(100)101)32-62(96)58(39-92)86-65(99)37-82-71(106)43(5)84-69(104)41(3)28-61(95)55(35-67(102)103)88-74(109)53(22-16-27-78)85-64(98)38-83-76(68)111/h12-15,18-21,23-26,36,40-44,50,53-58,68,81,92H,7-11,16-17,22,27-35,37-39,78-79H2,1-6H3,(H2,80,97)(H,82,106)(H,83,111)(H,84,104)(H,85,98)(H,86,99)(H,87,110)(H,88,109)(H,89,107)(H,90,108)(H,91,105)(H,100,101)(H,102,103)/t40-,41+,42-,43+,44-,50+,53+,54-,55+,56+,57+,58-,68+/m1/s1.

What are the key properties of (3R)-3-[(3S,6S,9R,15S,18S,21S,24S,30S,31R)-30-[[(2R,5R)-7-amino-5-[[(2S)-2-[(4-heptylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-4,7-dioxoheptanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-21-(carboxymethyl)-9-(hydroxymethyl)-15,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,22,25,28-heptazacyclohentriacont-6-yl]butanoic acid?

Where does this data come from?

All data for (3R)-3-[(3S,6S,9R,15S,18S,21S,24S,30S,31R)-30-[[(2R,5R)-7-amino-5-[[(2S)-2-[(4-heptylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-4,7-dioxoheptanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-21-(carboxymethyl)-9-(hydroxymethyl)-15,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,22,25,28-heptazacyclohentriacont-6-yl]butanoic acid is sourced from PubChem (CID 161127358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).