(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

C29H38N6O6S2 — CID 44817585

IUPAC(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
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSSC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIInChI=1S/C29H38N6O6S2/c1-16-9-19(36)10-17(2)20(16)12-21(30)27(39)34-23-14-42-43-15-24(26(31)38)35(3)29(41)22(11-18-7-5-4-6-8-18)33-25(37)13-32-28(23)40/h4-10,21-24,36H,11-15,30H2,1-3H3,(H2,31,38)(H,32,40)(H,33,37)(H,34,39)/t21-,22-,23+,24-/m0/s1
InChIKeyQYLXVDDEZGIGOF-XQUALCHDSA-N
MW630.79 g/mol
LogP-0.09
Rot. Bonds7

About (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

(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 (PubChem CID 44817585) has the molecular formula C29H38N6O6S2 and a molecular weight of 630.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44817585
Molecular FormulaC29H38N6O6S2
Molecular Weight630.79 g/mol
Exact Mass630.23
IUPAC Name(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
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSSC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIInChI=1S/C29H38N6O6S2/c1-16-9-19(36)10-17(2)20(16)12-21(30)27(39)34-23-14-42-43-15-24(26(31)38)35(3)29(41)22(11-18-7-5-4-6-8-18)33-25(37)13-32-28(23)40/h4-10,21-24,36H,11-15,30H2,1-3H3,(H2,31,38)(H,32,40)(H,33,37)(H,34,39)/t21-,22-,23+,24-/m0/s1
InChIKeyQYLXVDDEZGIGOF-XQUALCHDSA-N
XLogP-0.09
TPSA196.95 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 5-0.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 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

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
(3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide
CID 54764848
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(3S,6R,15R)-3-(naphthalen-2-ylmethyl)-2,5,11,14-tetraoxo-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]propanamide
CID 10508516
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
(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
(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)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345448
(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
(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
(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)-6-amino-2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-benzylhexanamide
CID 44581400

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSSC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.
What is the InChIKey of (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?
The InChIKey is QYLXVDDEZGIGOF-XQUALCHDSA-N. The full InChI is InChI=1S/C29H38N6O6S2/c1-16-9-19(36)10-17(2)20(16)12-21(30)27(39)34-23-14-42-43-15-24(26(31)38)35(3)29(41)22(11-18-7-5-4-6-8-18)33-25(37)13-32-28(23)40/h4-10,21-24,36H,11-15,30H2,1-3H3,(H2,31,38)(H,32,40)(H,33,37)(H,34,39)/t21-,22-,23+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 630.79 g/mol, XLogP of -0.09, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44817585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).