2-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]amino]pentan-2-yl]benzamide

C29H34N2O4S2 — CID 139645027

IUPAC2-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]amino]pentan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCc1ccsc1
InChIInChI=1S/C29H34N2O4S2/c1-20(2)15-25(31-28(33)23-11-7-8-12-27(23)35-3)29(34)30-24(16-21-9-5-4-6-10-21)26(32)19-37-18-22-13-14-36-17-22/h4-14,17,20,24-25H,15-16,18-19H2,1-3H3,(H,30,34)(H,31,33)/t24-,25-/m0/s1
InChIKeyJHRMXUNPHYFMOT-DQEYMECFSA-N
MW538.74 g/mol
LogP5.13
Rot. Bonds14

About 2-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]amino]pentan-2-yl]benzamide

2-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]amino]pentan-2-yl]benzamide (PubChem CID 139645027) has the molecular formula C29H34N2O4S2 and a molecular weight of 538.74 g/mol. Its IUPAC name is 2-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]amino]pentan-2-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]amino]pentan-2-yl]benzamide
PubChem CID139645027
Molecular FormulaC29H34N2O4S2
Molecular Weight538.74 g/mol
Exact Mass538.20
IUPAC Name2-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]amino]pentan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCc1ccsc1
InChIInChI=1S/C29H34N2O4S2/c1-20(2)15-25(31-28(33)23-11-7-8-12-27(23)35-3)29(34)30-24(16-21-9-5-4-6-10-21)26(32)19-37-18-22-13-14-36-17-22/h4-14,17,20,24-25H,15-16,18-19H2,1-3H3,(H,30,34)(H,31,33)/t24-,25-/m0/s1
InChIKeyJHRMXUNPHYFMOT-DQEYMECFSA-N
XLogP5.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.74
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]amino]pentan-2-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide
CID 46853770
naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate
CID 139645025
benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 11027472
N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide
CID 18941306
2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 18941282
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
(2R)-2-[[2-(2-methoxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 167810272
N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 19933147
(2R)-4-methyl-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 119364594
2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone
CID 43218473
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]amino]pentan-2-yl]benzamide?
The IUPAC name of 2-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]amino]pentan-2-yl]benzamide (CID 139645027) is 2-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]amino]pentan-2-yl]benzamide.
What is the SMILES notation for 2-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]amino]pentan-2-yl]benzamide?
The canonical SMILES for 2-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]amino]pentan-2-yl]benzamide is COc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCc1ccsc1.
What is the InChIKey of 2-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]amino]pentan-2-yl]benzamide?
The InChIKey is JHRMXUNPHYFMOT-DQEYMECFSA-N. The full InChI is InChI=1S/C29H34N2O4S2/c1-20(2)15-25(31-28(33)23-11-7-8-12-27(23)35-3)29(34)30-24(16-21-9-5-4-6-10-21)26(32)19-37-18-22-13-14-36-17-22/h4-14,17,20,24-25H,15-16,18-19H2,1-3H3,(H,30,34)(H,31,33)/t24-,25-/m0/s1.
What are the key properties of 2-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]amino]pentan-2-yl]benzamide?
2-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]amino]pentan-2-yl]benzamide has a molecular weight of 538.74 g/mol, XLogP of 5.13, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]amino]pentan-2-yl]benzamide is sourced from PubChem (CID 139645027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).