N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide

C35H32N4O4S — CID 71463538

IUPACN-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2s1)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1
InChIInChI=1S/C35H32N4O4S/c1-23(30(40)22-37-33(41)20-25-12-9-14-26(18-25)28-15-7-8-17-36-28)38-34(42)29(19-24-10-3-2-4-11-24)39-35(43)32-21-27-13-5-6-16-31(27)44-32/h2-18,21,23,29H,19-20,22H2,1H3,(H,37,41)(H,38,42)(H,39,43)/t23?,29-/m0/s1
InChIKeyRHJVMKIXYFKWTL-IZCXSWDTSA-N
MW604.73 g/mol
LogP4.74
Rot. Bonds12

About N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 71463538) has the molecular formula C35H32N4O4S and a molecular weight of 604.73 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID71463538
Molecular FormulaC35H32N4O4S
Molecular Weight604.73 g/mol
Exact Mass604.21
IUPAC NameN-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2s1)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1
InChIInChI=1S/C35H32N4O4S/c1-23(30(40)22-37-33(41)20-25-12-9-14-26(18-25)28-15-7-8-17-36-28)38-34(42)29(19-24-10-3-2-4-11-24)39-35(43)32-21-27-13-5-6-16-31(27)44-32/h2-18,21,23,29H,19-20,22H2,1H3,(H,37,41)(H,38,42)(H,39,43)/t23?,29-/m0/s1
InChIKeyRHJVMKIXYFKWTL-IZCXSWDTSA-N
XLogP4.74
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.73
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide (CID 71463538) is N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide is CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2s1)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1.
What is the InChIKey of N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is RHJVMKIXYFKWTL-IZCXSWDTSA-N. The full InChI is InChI=1S/C35H32N4O4S/c1-23(30(40)22-37-33(41)20-25-12-9-14-26(18-25)28-15-7-8-17-36-28)38-34(42)29(19-24-10-3-2-4-11-24)39-35(43)32-21-27-13-5-6-16-31(27)44-32/h2-18,21,23,29H,19-20,22H2,1H3,(H,37,41)(H,38,42)(H,39,43)/t23?,29-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 604.73 g/mol, XLogP of 4.74, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71463538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).