(2S)-2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid

C29H38N4O6 — CID 70082800

About (2S)-2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid

(2S)-2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid (PubChem CID 70082800) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is (2S)-2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid
• PubChem CID: 70082800
• Molecular Formula: C29H38N4O6
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.28
• IUPAC Name: (2S)-2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid
• SMILES: COc1ccc(C(=O)[C@H](N)CNc2ccc(C[C@H](NC(=O)C3(CCNC(C)=O)CCCC3)C(=O)O)cc2)cc1
• InChI: InChI=1S/C29H38N4O6/c1-19(34)31-16-15-29(13-3-4-14-29)28(38)33-25(27(36)37)17-20-5-9-22(10-6-20)32-18-24(30)26(35)21-7-11-23(39-2)12-8-21/h5-12,24-25,32H,3-4,13-18,30H2,1-2H3,(H,31,34)(H,33,38)(H,36,37)/t24-,25+/m1/s1
• InChIKey: ZRMARGCPOGRPMI-RPBOFIJWSA-N
• XLogP: 2.52
• TPSA: 159.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid (CID 70082800) is (2S)-2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid is COc1ccc(C(=O)[C@H](N)CNc2ccc(C[C@H](NC(=O)C3(CCNC(C)=O)CCCC3)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid?

The InChIKey is ZRMARGCPOGRPMI-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-19(34)31-16-15-29(13-3-4-14-29)28(38)33-25(27(36)37)17-20-5-9-22(10-6-20)32-18-24(30)26(35)21-7-11-23(39-2)12-8-21/h5-12,24-25,32H,3-4,13-18,30H2,1-2H3,(H,31,34)(H,33,38)(H,36,37)/t24-,25+/m1/s1.

What are the key properties of (2S)-2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid?

(2S)-2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid has a molecular weight of 538.65 g/mol, XLogP of 2.52, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 70082800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).