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

C25H42N4O7 — CID 70211007

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

(3S)-4-[[carboxy(cyclohexyl)methyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 70211007) has the molecular formula C25H42N4O7 and a molecular weight of 510.63 g/mol. Its IUPAC name is (3S)-4-[[carboxy(cyclohexyl)methyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[carboxy(cyclohexyl)methyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 70211007
• Molecular Formula: C25H42N4O7
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.31
• IUPAC Name: (3S)-4-[[carboxy(cyclohexyl)methyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)NC(C(=O)O)C1CCCCC1)C(=O)CCCC1CCNCC1
• InChI: InChI=1S/C25H42N4O7/c1-2-29(21(31)10-6-7-17-11-13-26-14-12-17)16-20(30)27-19(15-22(32)33)24(34)28-23(25(35)36)18-8-4-3-5-9-18/h17-19,23,26H,2-16H2,1H3,(H,27,30)(H,28,34)(H,32,33)(H,35,36)/t19-,23?/m0/s1
• InChIKey: NFNWLQLLWGPUFU-HSTJUUNISA-N
• XLogP: 1.11
• TPSA: 165.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-4-[[carboxy(cyclohexyl)methyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (CID 70211007) is (3S)-4-[[carboxy(cyclohexyl)methyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for (3S)-4-[[carboxy(cyclohexyl)methyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)NC(C(=O)O)C1CCCCC1)C(=O)CCCC1CCNCC1.

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

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

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

(3S)-4-[[carboxy(cyclohexyl)methyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 510.63 g/mol, XLogP of 1.11, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[carboxy(cyclohexyl)methyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70211007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).