(3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid

C26H45N5O6 — CID 139898349

About (3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid

(3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid (PubChem CID 139898349) has the molecular formula C26H45N5O6 and a molecular weight of 523.68 g/mol. Its IUPAC name is (3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid.

Molecular Properties

• Compound Name: (3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid
• PubChem CID: 139898349
• Molecular Formula: C26H45N5O6
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.34
• IUPAC Name: (3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid
• SMILES: CCN(CC(=O)N[C@@](CC1CCCCC1)(C(N)=O)C(=O)[C@@H](N)CC(=O)O)C(=O)CCCC1CCNCC1
• InChI: InChI=1S/C26H45N5O6/c1-2-31(22(33)10-6-9-18-11-13-29-14-12-18)17-21(32)30-26(25(28)37,16-19-7-4-3-5-8-19)24(36)20(27)15-23(34)35/h18-20,29H,2-17,27H2,1H3,(H2,28,37)(H,30,32)(H,34,35)/t20-,26+/m0/s1
• InChIKey: SGKYYULMAPIAGN-RXFWQSSRSA-N
• XLogP: 0.69
• TPSA: 184.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	0.69
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 (3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid?

The IUPAC name of (3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid (CID 139898349) is (3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid.

What is the SMILES notation for (3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid?

The canonical SMILES for (3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid is CCN(CC(=O)N[C@@](CC1CCCCC1)(C(N)=O)C(=O)[C@@H](N)CC(=O)O)C(=O)CCCC1CCNCC1.

What is the InChIKey of (3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid?

The InChIKey is SGKYYULMAPIAGN-RXFWQSSRSA-N. The full InChI is InChI=1S/C26H45N5O6/c1-2-31(22(33)10-6-9-18-11-13-29-14-12-18)17-21(32)30-26(25(28)37,16-19-7-4-3-5-8-19)24(36)20(27)15-23(34)35/h18-20,29H,2-17,27H2,1H3,(H2,28,37)(H,30,32)(H,34,35)/t20-,26+/m0/s1.

What are the key properties of (3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid?

(3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid has a molecular weight of 523.68 g/mol, XLogP of 0.69, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid is sourced from PubChem (CID 139898349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).