(4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid

C27H46N4O7 — CID 70210208

About (4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid

(4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid (PubChem CID 70210208) has the molecular formula C27H46N4O7 and a molecular weight of 538.69 g/mol. Its IUPAC name is (4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid
• PubChem CID: 70210208
• Molecular Formula: C27H46N4O7
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.34
• IUPAC Name: (4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid
• SMILES: CCN(CC(=O)NC(CCC1CCCCC1)(C(=O)O)C(=O)[C@@H](N)CC(=O)O)C(=O)CCCC1CCNCC1
• InChI: InChI=1S/C27H46N4O7/c1-2-31(23(33)10-6-9-20-12-15-29-16-13-20)18-22(32)30-27(26(37)38,25(36)21(28)17-24(34)35)14-11-19-7-4-3-5-8-19/h19-21,29H,2-18,28H2,1H3,(H,30,32)(H,34,35)(H,37,38)/t21-,27?/m0/s1
• InChIKey: SSIVSGVWKCGSLH-LWAJAQLZSA-N
• XLogP: 1.68
• TPSA: 179.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid?

The IUPAC name of (4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid (CID 70210208) is (4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid.

What is the SMILES notation for (4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid?

The canonical SMILES for (4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid is CCN(CC(=O)NC(CCC1CCCCC1)(C(=O)O)C(=O)[C@@H](N)CC(=O)O)C(=O)CCCC1CCNCC1.

What is the InChIKey of (4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid?

The InChIKey is SSIVSGVWKCGSLH-LWAJAQLZSA-N. The full InChI is InChI=1S/C27H46N4O7/c1-2-31(23(33)10-6-9-20-12-15-29-16-13-20)18-22(32)30-27(26(37)38,25(36)21(28)17-24(34)35)14-11-19-7-4-3-5-8-19/h19-21,29H,2-18,28H2,1H3,(H,30,32)(H,34,35)(H,37,38)/t21-,27?/m0/s1.

What are the key properties of (4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid?

(4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid has a molecular weight of 538.69 g/mol, XLogP of 1.68, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid is sourced from PubChem (CID 70210208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).