(2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide

C28H30N4O5S — CID 176708654

IUPAC(2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)[C@H]1O[C@@H]1C(=O)N(C)C)c1cccc(-c2cccs2)c1
InChIInChI=1S/C28H30N4O5S/c1-17(19-9-6-10-20(16-19)22-12-7-15-38-22)29-26(34)21-11-5-4-8-18(21)13-14-23(33)30-31-27(35)24-25(37-24)28(36)32(2)3/h4-12,15-17,24-25H,13-14H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)/t17-,24+,25+/m1/s1
InChIKeyOSVWQEUTVSHEPZ-XATISFHKSA-N
MW534.64 g/mol
LogP2.84
Rot. Bonds9

About (2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide

(2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide (PubChem CID 176708654) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is (2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide
PubChem CID176708654
Molecular FormulaC28H30N4O5S
Molecular Weight534.64 g/mol
Exact Mass534.19
IUPAC Name(2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)[C@H]1O[C@@H]1C(=O)N(C)C)c1cccc(-c2cccs2)c1
InChIInChI=1S/C28H30N4O5S/c1-17(19-9-6-10-20(16-19)22-12-7-15-38-22)29-26(34)21-11-5-4-8-18(21)13-14-23(33)30-31-27(35)24-25(37-24)28(36)32(2)3/h4-12,15-17,24-25H,13-14H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)/t17-,24+,25+/m1/s1
InChIKeyOSVWQEUTVSHEPZ-XATISFHKSA-N
XLogP2.84
TPSA120.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-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

Related Compounds

methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate
CID 176708679
[(2R,3R)-3-carboxyoxiran-2-yl]-oxo-[2-[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]azanium
CID 176708724
methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate
CID 176708627
(2S,3S)-N-[2-[1-methyl-3-[3-(1-methylpyrazol-3-yl)-5-[(1R)-1-[[2-[3-oxo-3-[2-[(2S)-3-(pyrrolidine-1-carbonyl)oxirane-2-carbonyl]hydrazinyl]propyl]benzoyl]amino]ethyl]phenyl]pyrazol-5-yl]cyclopropyl]-3-[[3-[2-[[(1R)-1-[3-(1-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide
CID 176708659
[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-[3-[2-(3-methoxycarbonyloxirane-2-carbonyl)hydrazinyl]-3-oxopropyl]benzoyl]amino]ethyl]-5-thiophen-2-ylphenyl] 3-[5-[2-[5-fluoro-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]ethyl]-1,3,4-oxadiazole-2-carbonyl]oxirane-2-carboxylate
CID 176708683
N-[4-[4-amino-2-[[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]phenyl]-2-oxobutyl]-3-(1-methoxyethenyl)oxirane-2-carboxamide
CID 176708676
N-[(1R)-1-naphthalen-1-ylethyl]-2-[3-oxo-3-(2-prop-2-enoylhydrazinyl)propyl]benzamide
CID 170337643
N-[1-(3-bromophenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 75871633
2-amino-3-(2-methylpropanoyl)-N-[1-[3-(1,3-thiazol-2-yl)phenyl]ethyl]benzamide
CID 175323598
2-(3-propan-2-ylphenyl)thiophene
CID 57011596
N-(1-naphthalen-2-ylethyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 51231484
N-[1-(3-aminophenyl)ethyl]-3-ethylthiophene-2-carboxamide
CID 79985275

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide?
The IUPAC name of (2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide (CID 176708654) is (2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide.
What is the SMILES notation for (2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide?
The canonical SMILES for (2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide is C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)[C@H]1O[C@@H]1C(=O)N(C)C)c1cccc(-c2cccs2)c1.
What is the InChIKey of (2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide?
The InChIKey is OSVWQEUTVSHEPZ-XATISFHKSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-17(19-9-6-10-20(16-19)22-12-7-15-38-22)29-26(34)21-11-5-4-8-18(21)13-14-23(33)30-31-27(35)24-25(37-24)28(36)32(2)3/h4-12,15-17,24-25H,13-14H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)/t17-,24+,25+/m1/s1.
What are the key properties of (2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide?
(2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide is sourced from PubChem (CID 176708654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).