(2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide

C34H38N6O5 — CID 72704163

IUPAC(2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)31(42)38-28-11-6-16-36-32(43)29(18-21-7-2-1-3-8-21)39-34(45)30(40-33(28)44)19-23-20-37-27-10-5-4-9-25(23)27/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H,36,43)(H,38,42)(H,39,45)(H,40,44)/t26-,28+,29+,30-/m0/s1
InChIKeyZXLYATMVJBKSIY-XQVPNCLKSA-N
MW610.72 g/mol
LogP1.59
Rot. Bonds8

About (2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 72704163) has the molecular formula C34H38N6O5 and a molecular weight of 610.72 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide
PubChem CID72704163
Molecular FormulaC34H38N6O5
Molecular Weight610.72 g/mol
Exact Mass610.29
IUPAC Name(2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)31(42)38-28-11-6-16-36-32(43)29(18-21-7-2-1-3-8-21)39-34(45)30(40-33(28)44)19-23-20-37-27-10-5-4-9-25(23)27/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H,36,43)(H,38,42)(H,39,45)(H,40,44)/t26-,28+,29+,30-/m0/s1
InChIKeyZXLYATMVJBKSIY-XQVPNCLKSA-N
XLogP1.59
TPSA178.44 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 51.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide with MolForge

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Related Compounds

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CID 73353231
(2S,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-benzyl-3,8,14-trioxo-1,4,9-triazacyclotetradecane-5-carboxamide
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CID 10815848
(2S)-2-amino-N-[(3S,6R,12S,18S,21R,27S)-21-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,18-dibenzyl-2,5,11,17,20,26-hexaoxo-1,4,10,16,19,25-hexazatricyclo[25.3.0.012,16]triacontan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10581932
(2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide
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(2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(5-aminopentyl)-7-ethyl-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-2-amino-3-phenylpropanamide
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(2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(4-aminobutyl)-7-ethyl-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-2-amino-3-phenylpropanamide
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(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
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(2S)-2-amino-N-[(3S,6R,11R,17S,20R,25R)-20-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,17-dibenzyl-2,5,10,16,19,24-hexaoxo-1,4,9,15,18,23-hexazatricyclo[23.3.0.011,15]octacosan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10534039

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide (CID 72704163) is (2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide is N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of (2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is ZXLYATMVJBKSIY-XQVPNCLKSA-N. The full InChI is InChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)31(42)38-28-11-6-16-36-32(43)29(18-21-7-2-1-3-8-21)39-34(45)30(40-33(28)44)19-23-20-37-27-10-5-4-9-25(23)27/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H,36,43)(H,38,42)(H,39,45)(H,40,44)/t26-,28+,29+,30-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 610.72 g/mol, XLogP of 1.59, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 72704163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).