(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

C27H34N6O6 — CID 11135308

IUPAC(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
SMILESCC(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIInChI=1S/C27H34N6O6/c1-17(34)33-12-11-29-26(38)22(14-18-5-3-2-4-6-18)31-24(36)15-30-27(39)23(16-33)32-25(37)21(28)13-19-7-9-20(35)10-8-19/h2-10,21-23,35H,11-16,28H2,1H3,(H,29,38)(H,30,39)(H,31,36)(H,32,37)/t21-,22-,23+/m0/s1
InChIKeyXSUQUJXJIGRLSF-RJGXRXQPSA-N
MW538.61 g/mol
LogP-1.43
Rot. Bonds6

About (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

(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 (PubChem CID 11135308) has the molecular formula C27H34N6O6 and a molecular weight of 538.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11135308
Molecular FormulaC27H34N6O6
Molecular Weight538.61 g/mol
Exact Mass538.25
IUPAC Name(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
SMILESCC(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIInChI=1S/C27H34N6O6/c1-17(34)33-12-11-29-26(38)22(14-18-5-3-2-4-6-18)31-24(36)15-30-27(39)23(16-33)32-25(37)21(28)13-19-7-9-20(35)10-8-19/h2-10,21-23,35H,11-16,28H2,1H3,(H,29,38)(H,30,39)(H,31,36)(H,32,37)/t21-,22-,23+/m0/s1
InChIKeyXSUQUJXJIGRLSF-RJGXRXQPSA-N
XLogP-1.43
TPSA182.96 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 5-1.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-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
(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
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
(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
(2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide
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
(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
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1.
What is the InChIKey of (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?
The InChIKey is XSUQUJXJIGRLSF-RJGXRXQPSA-N. The full InChI is InChI=1S/C27H34N6O6/c1-17(34)33-12-11-29-26(38)22(14-18-5-3-2-4-6-18)31-24(36)15-30-27(39)23(16-33)32-25(37)21(28)13-19-7-9-20(35)10-8-19/h2-10,21-23,35H,11-16,28H2,1H3,(H,29,38)(H,30,39)(H,31,36)(H,32,37)/t21-,22-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 538.61 g/mol, XLogP of -1.43, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11135308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).