(2S)-6-amino-N-[(2S,5S,7R)-5,7-diamino-4,8-dicyclohexyl-5-formyl-3,6-dioxooctan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanamide

C37H60N6O5 — CID 173357664

About (2S)-6-amino-N-[(2S,5S,7R)-5,7-diamino-4,8-dicyclohexyl-5-formyl-3,6-dioxooctan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanamide

(2S)-6-amino-N-[(2S,5S,7R)-5,7-diamino-4,8-dicyclohexyl-5-formyl-3,6-dioxooctan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanamide (PubChem CID 173357664) has the molecular formula C37H60N6O5 and a molecular weight of 668.92 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S,5S,7R)-5,7-diamino-4,8-dicyclohexyl-5-formyl-3,6-dioxooctan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[(2S,5S,7R)-5,7-diamino-4,8-dicyclohexyl-5-formyl-3,6-dioxooctan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanamide
• PubChem CID: 173357664
• Molecular Formula: C37H60N6O5
• Molecular Weight: 668.92 g/mol
• Exact Mass: 668.46
• IUPAC Name: (2S)-6-amino-N-[(2S,5S,7R)-5,7-diamino-4,8-dicyclohexyl-5-formyl-3,6-dioxooctan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanamide
• SMILES: CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)C(C1CCCCC1)[C@](N)(C=O)C(=O)[C@H](N)CC1CCCCC1
• InChI: InChI=1S/C37H60N6O5/c1-25(42-35(47)30(20-12-13-21-38)43-36(48)31(41-2)23-27-16-8-4-9-17-27)33(45)32(28-18-10-5-11-19-28)37(40,24-44)34(46)29(39)22-26-14-6-3-7-15-26/h4,8-9,16-17,24-26,28-32,41H,3,5-7,10-15,18-23,38-40H2,1-2H3,(H,42,47)(H,43,48)/t25-,29+,30-,31-,32?,37+/m0/s1
• InChIKey: XPQOHXGUSVEEDT-BWKHQROISA-N
• XLogP: 2.46
• TPSA: 199.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.92
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(2S,5S,7R)-5,7-diamino-4,8-dicyclohexyl-5-formyl-3,6-dioxooctan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-N-[(2S,5S,7R)-5,7-diamino-4,8-dicyclohexyl-5-formyl-3,6-dioxooctan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanamide (CID 173357664) is (2S)-6-amino-N-[(2S,5S,7R)-5,7-diamino-4,8-dicyclohexyl-5-formyl-3,6-dioxooctan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-[(2S,5S,7R)-5,7-diamino-4,8-dicyclohexyl-5-formyl-3,6-dioxooctan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-N-[(2S,5S,7R)-5,7-diamino-4,8-dicyclohexyl-5-formyl-3,6-dioxooctan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanamide is CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)C(C1CCCCC1)[C@](N)(C=O)C(=O)[C@H](N)CC1CCCCC1.

What is the InChIKey of (2S)-6-amino-N-[(2S,5S,7R)-5,7-diamino-4,8-dicyclohexyl-5-formyl-3,6-dioxooctan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanamide?

The InChIKey is XPQOHXGUSVEEDT-BWKHQROISA-N. The full InChI is InChI=1S/C37H60N6O5/c1-25(42-35(47)30(20-12-13-21-38)43-36(48)31(41-2)23-27-16-8-4-9-17-27)33(45)32(28-18-10-5-11-19-28)37(40,24-44)34(46)29(39)22-26-14-6-3-7-15-26/h4,8-9,16-17,24-26,28-32,41H,3,5-7,10-15,18-23,38-40H2,1-2H3,(H,42,47)(H,43,48)/t25-,29+,30-,31-,32?,37+/m0/s1.

What are the key properties of (2S)-6-amino-N-[(2S,5S,7R)-5,7-diamino-4,8-dicyclohexyl-5-formyl-3,6-dioxooctan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanamide?

(2S)-6-amino-N-[(2S,5S,7R)-5,7-diamino-4,8-dicyclohexyl-5-formyl-3,6-dioxooctan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 668.92 g/mol, XLogP of 2.46, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[(2S,5S,7R)-5,7-diamino-4,8-dicyclohexyl-5-formyl-3,6-dioxooctan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 173357664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).