(5S,8S,14R)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-8-benzyl-2-(ethylamino)-7,10,13-trioxo-1,3,6,9,12-pentazacyclopentadec-2-ene-5-carboxamide

C29H39N9O6 — CID 71765061

IUPAC(5S,8S,14R)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-8-benzyl-2-(ethylamino)-7,10,13-trioxo-1,3,6,9,12-pentazacyclopentadec-2-ene-5-carboxamide
SMILESCCN/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIInChI=1S/C29H39N9O6/c1-2-32-29-34-14-22(25(31)41)37-28(44)21(13-17-6-4-3-5-7-17)36-24(40)16-33-27(43)23(15-35-29)38-26(42)20(30)12-18-8-10-19(39)11-9-18/h3-11,20-23,39H,2,12-16,30H2,1H3,(H2,31,41)(H,33,43)(H,36,40)(H,37,44)(H,38,42)(H2,32,34,35)/t20-,21-,22-,23+/m0/s1
InChIKeyDQTLFRUYXNXMTE-CWBXHPNXSA-N
MW609.69 g/mol
LogP-2.87
Rot. Bonds8

About (5S,8S,14R)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-8-benzyl-2-(ethylamino)-7,10,13-trioxo-1,3,6,9,12-pentazacyclopentadec-2-ene-5-carboxamide

(5S,8S,14R)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-8-benzyl-2-(ethylamino)-7,10,13-trioxo-1,3,6,9,12-pentazacyclopentadec-2-ene-5-carboxamide (PubChem CID 71765061) has the molecular formula C29H39N9O6 and a molecular weight of 609.69 g/mol. Its IUPAC name is (5S,8S,14R)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-8-benzyl-2-(ethylamino)-7,10,13-trioxo-1,3,6,9,12-pentazacyclopentadec-2-ene-5-carboxamide.

Molecular Properties

Compound Name(5S,8S,14R)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-8-benzyl-2-(ethylamino)-7,10,13-trioxo-1,3,6,9,12-pentazacyclopentadec-2-ene-5-carboxamide
PubChem CID71765061
Molecular FormulaC29H39N9O6
Molecular Weight609.69 g/mol
Exact Mass609.30
IUPAC Name(5S,8S,14R)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-8-benzyl-2-(ethylamino)-7,10,13-trioxo-1,3,6,9,12-pentazacyclopentadec-2-ene-5-carboxamide
SMILESCCN/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIInChI=1S/C29H39N9O6/c1-2-32-29-34-14-22(25(31)41)37-28(44)21(13-17-6-4-3-5-7-17)36-24(40)16-33-27(43)23(15-35-29)38-26(42)20(30)12-18-8-10-19(39)11-9-18/h3-11,20-23,39H,2,12-16,30H2,1H3,(H2,31,41)(H,33,43)(H,36,40)(H,37,44)(H,38,42)(H2,32,34,35)/t20-,21-,22-,23+/m0/s1
InChIKeyDQTLFRUYXNXMTE-CWBXHPNXSA-N
XLogP-2.87
TPSA242.16 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 5-2.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (5S,8S,14R)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-8-benzyl-2-(ethylamino)-7,10,13-trioxo-1,3,6,9,12-pentazacyclopentadec-2-ene-5-carboxamide with MolForge

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Related Compounds

trans-(3R,6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxamide
CID 177468754
acetic acid;(2S)-2-amino-N-[(3S,9R)-3-benzyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide
CID 73353231
(2S)-N-[(6S,12R)-1-acetyl-6-benzyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-2-amino-3-(4-hydroxyphenyl)propanamide
CID 11135308
(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
CID 73350251
(2S,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-benzyl-3,8,14-trioxo-1,4,9-triazacyclotetradecane-5-carboxamide
CID 15088037
(3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid
CID 10031234
(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
CID 10031779
(6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-9-benzyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxylic acid
CID 177409158
(2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(naphthalen-1-ylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide
CID 11028620
(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853681
(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
(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-7-benzyl-5-methyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
CID 44817585

Frequently Asked Questions

What is the IUPAC name of (5S,8S,14R)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-8-benzyl-2-(ethylamino)-7,10,13-trioxo-1,3,6,9,12-pentazacyclopentadec-2-ene-5-carboxamide?
The IUPAC name of (5S,8S,14R)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-8-benzyl-2-(ethylamino)-7,10,13-trioxo-1,3,6,9,12-pentazacyclopentadec-2-ene-5-carboxamide (CID 71765061) is (5S,8S,14R)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-8-benzyl-2-(ethylamino)-7,10,13-trioxo-1,3,6,9,12-pentazacyclopentadec-2-ene-5-carboxamide.
What is the SMILES notation for (5S,8S,14R)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-8-benzyl-2-(ethylamino)-7,10,13-trioxo-1,3,6,9,12-pentazacyclopentadec-2-ene-5-carboxamide?
The canonical SMILES for (5S,8S,14R)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-8-benzyl-2-(ethylamino)-7,10,13-trioxo-1,3,6,9,12-pentazacyclopentadec-2-ene-5-carboxamide is CCN/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1.
What is the InChIKey of (5S,8S,14R)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-8-benzyl-2-(ethylamino)-7,10,13-trioxo-1,3,6,9,12-pentazacyclopentadec-2-ene-5-carboxamide?
The InChIKey is DQTLFRUYXNXMTE-CWBXHPNXSA-N. The full InChI is InChI=1S/C29H39N9O6/c1-2-32-29-34-14-22(25(31)41)37-28(44)21(13-17-6-4-3-5-7-17)36-24(40)16-33-27(43)23(15-35-29)38-26(42)20(30)12-18-8-10-19(39)11-9-18/h3-11,20-23,39H,2,12-16,30H2,1H3,(H2,31,41)(H,33,43)(H,36,40)(H,37,44)(H,38,42)(H2,32,34,35)/t20-,21-,22-,23+/m0/s1.
What are the key properties of (5S,8S,14R)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-8-benzyl-2-(ethylamino)-7,10,13-trioxo-1,3,6,9,12-pentazacyclopentadec-2-ene-5-carboxamide?
(5S,8S,14R)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-8-benzyl-2-(ethylamino)-7,10,13-trioxo-1,3,6,9,12-pentazacyclopentadec-2-ene-5-carboxamide has a molecular weight of 609.69 g/mol, XLogP of -2.87, 8 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,14R)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-8-benzyl-2-(ethylamino)-7,10,13-trioxo-1,3,6,9,12-pentazacyclopentadec-2-ene-5-carboxamide is sourced from PubChem (CID 71765061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).