N-[2-[benzyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

C27H29N3O4S — CID 40786023

IUPACN-[2-[benzyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1
InChIInChI=1S/C27H29N3O4S/c31-24(18-29-26(32)23-14-8-16-35-23)30(19-20-9-3-1-4-10-20)25(21-11-5-2-6-12-21)27(33)28-17-22-13-7-15-34-22/h1-6,8-12,14,16,22,25H,7,13,15,17-19H2,(H,28,33)(H,29,32)/t22-,25+/m0/s1
InChIKeyZGFVLEYILYCBJG-WIOPSUGQSA-N
MW491.61 g/mol
LogP3.54
Rot. Bonds10

About N-[2-[benzyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[benzyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 40786023) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[2-[benzyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID40786023
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC NameN-[2-[benzyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1
InChIInChI=1S/C27H29N3O4S/c31-24(18-29-26(32)23-14-8-16-35-23)30(19-20-9-3-1-4-10-20)25(21-11-5-2-6-12-21)27(33)28-17-22-13-7-15-34-22/h1-6,8-12,14,16,22,25H,7,13,15,17-19H2,(H,28,33)(H,29,32)/t22-,25+/m0/s1
InChIKeyZGFVLEYILYCBJG-WIOPSUGQSA-N
XLogP3.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-oxo-2-[[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-(2-phenylethyl)amino]ethyl]thiophene-2-carboxamide
CID 25317215
N-[2-oxo-2-(2,4,6-trimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide
CID 25317281
N-[2-(2,3-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 25317372
N-[2-(2,3-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215867
N-[2-(2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215866
N-benzyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]butanamide
CID 133237090
N-[2-[2,3-dihydro-1H-inden-5-yl-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 25317208
N-[2-(4-ethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215887
N-[2-(3,4-dimethoxy-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 92533770
N-[2-(3-chloro-4-fluoro-N-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 98108953
N-[2-[(4-methoxyphenyl)methyl-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 25315637
N-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 25315585

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[benzyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 40786023) is N-[2-[benzyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[benzyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[benzyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1.
What is the InChIKey of N-[2-[benzyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is ZGFVLEYILYCBJG-WIOPSUGQSA-N. The full InChI is InChI=1S/C27H29N3O4S/c31-24(18-29-26(32)23-14-8-16-35-23)30(19-20-9-3-1-4-10-20)25(21-11-5-2-6-12-21)27(33)28-17-22-13-7-15-34-22/h1-6,8-12,14,16,22,25H,7,13,15,17-19H2,(H,28,33)(H,29,32)/t22-,25+/m0/s1.
What are the key properties of N-[2-[benzyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
N-[2-[benzyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 40786023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).