(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclopentylethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

C25H42N4O7 — CID 67603959

About (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclopentylethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclopentylethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 67603959) has the molecular formula C25H42N4O7 and a molecular weight of 510.63 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclopentylethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclopentylethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 67603959
• Molecular Formula: C25H42N4O7
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.31
• IUPAC Name: (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclopentylethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: CCN(CC(=O)N(C(=O)[C@@H](N)CC(=O)O)[C@@H](CC1CCCC1)C(=O)O)C(=O)CCCC1CCNCC1
• InChI: InChI=1S/C25H42N4O7/c1-2-28(21(30)9-5-8-17-10-12-27-13-11-17)16-22(31)29(24(34)19(26)15-23(32)33)20(25(35)36)14-18-6-3-4-7-18/h17-20,27H,2-16,26H2,1H3,(H,32,33)(H,35,36)/t19-,20-/m0/s1
• InChIKey: NYSUXZAWWLRXRE-PMACEKPBSA-N
• XLogP: 1.20
• TPSA: 170.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclopentylethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclopentylethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (CID 67603959) is (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclopentylethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclopentylethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclopentylethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is CCN(CC(=O)N(C(=O)[C@@H](N)CC(=O)O)[C@@H](CC1CCCC1)C(=O)O)C(=O)CCCC1CCNCC1.

What is the InChIKey of (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclopentylethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is NYSUXZAWWLRXRE-PMACEKPBSA-N. The full InChI is InChI=1S/C25H42N4O7/c1-2-28(21(30)9-5-8-17-10-12-27-13-11-17)16-22(31)29(24(34)19(26)15-23(32)33)20(25(35)36)14-18-6-3-4-7-18/h17-20,27H,2-16,26H2,1H3,(H,32,33)(H,35,36)/t19-,20-/m0/s1.

What are the key properties of (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclopentylethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclopentylethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 510.63 g/mol, XLogP of 1.20, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclopentylethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67603959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).