4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide

C27H30N4O3S — CID 143947067

IUPAC4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide
SMILESC=C(CCC(N)=O)N[C@H](Cc1cccs1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C27H30N4O3S/c1-18(9-14-25(28)32)30-24(17-22-8-5-15-35-22)27(34)31-23(26(29)33)16-19-10-12-21(13-11-19)20-6-3-2-4-7-20/h2-8,10-13,15,23-24,30H,1,9,14,16-17H2,(H2,28,32)(H2,29,33)(H,31,34)/t23-,24+/m0/s1
InChIKeyLISSANFOEMOZJG-BJKOFHAPSA-N
MW490.63 g/mol
LogP2.91
Rot. Bonds13

About 4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide

4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide (PubChem CID 143947067) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide.

Molecular Properties

Compound Name4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide
PubChem CID143947067
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide
SMILESC=C(CCC(N)=O)N[C@H](Cc1cccs1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C27H30N4O3S/c1-18(9-14-25(28)32)30-24(17-22-8-5-15-35-22)27(34)31-23(26(29)33)16-19-10-12-21(13-11-19)20-6-3-2-4-7-20/h2-8,10-13,15,23-24,30H,1,9,14,16-17H2,(H2,28,32)(H2,29,33)(H,31,34)/t23-,24+/m0/s1
InChIKeyLISSANFOEMOZJG-BJKOFHAPSA-N
XLogP2.91
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 143947353
(2R)-N'-[(2R)-1-[[(2S)-1-amino-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-2-hydroxybutanediamide
CID 143947619
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CID 71141201
(2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide
CID 11600136
2-amino-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]-3-thiophen-2-ylpropanamide
CID 91110780
N'-[(2R)-1-[[(3S,5Z,7Z)-1-amino-7-methyl-4-methylidene-1-oxonona-5,7-dien-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide
CID 143947364
4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]pent-4-enoic acid
CID 90334439
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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide?
The IUPAC name of 4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide (CID 143947067) is 4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide.
What is the SMILES notation for 4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide?
The canonical SMILES for 4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide is C=C(CCC(N)=O)N[C@H](Cc1cccs1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O.
What is the InChIKey of 4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide?
The InChIKey is LISSANFOEMOZJG-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-18(9-14-25(28)32)30-24(17-22-8-5-15-35-22)27(34)31-23(26(29)33)16-19-10-12-21(13-11-19)20-6-3-2-4-7-20/h2-8,10-13,15,23-24,30H,1,9,14,16-17H2,(H2,28,32)(H2,29,33)(H,31,34)/t23-,24+/m0/s1.
What are the key properties of 4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide?
4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide has a molecular weight of 490.63 g/mol, XLogP of 2.91, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide is sourced from PubChem (CID 143947067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).