(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

C27H30N4O6S — CID 143947619

About (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

(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 (PubChem CID 143947619) has the molecular formula C27H30N4O6S and a molecular weight of 538.63 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 143947619
• Molecular Formula: C27H30N4O6S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.19
• IUPAC Name: (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
• SMILES: COc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H](Cc3cccs3)NC(=O)C[C@@H](O)C(N)=O)C(N)=O)cc2)cc1
• InChI: InChI=1S/C27H30N4O6S/c1-37-19-10-8-18(9-11-19)17-6-4-16(5-7-17)13-21(25(28)34)31-27(36)22(14-20-3-2-12-38-20)30-24(33)15-23(32)26(29)35/h2-12,21-23,32H,13-15H2,1H3,(H2,28,34)(H2,29,35)(H,30,33)(H,31,36)/t21-,22+,23+/m0/s1
• InChIKey: OJDWDJRKGZVTMO-YTFSRNRJSA-N
• XLogP: 0.90
• TPSA: 173.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H](Cc3cccs3)NC(=O)C[C@@H](O)C(N)=O)C(N)=O)cc2)cc1.

What is the InChIKey of (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?

The InChIKey is OJDWDJRKGZVTMO-YTFSRNRJSA-N. The full InChI is InChI=1S/C27H30N4O6S/c1-37-19-10-8-18(9-11-19)17-6-4-16(5-7-17)13-21(25(28)34)31-27(36)22(14-20-3-2-12-38-20)30-24(33)15-23(32)26(29)35/h2-12,21-23,32H,13-15H2,1H3,(H2,28,34)(H2,29,35)(H,30,33)(H,31,36)/t21-,22+,23+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 538.63 g/mol, XLogP of 0.90, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 143947619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).