1-[(3S,5R)-3,5-diamino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-6-cyclohexyl-3-formyl-1,4-dioxohexan-2-yl]-N-phenylcyclohexane-1-carboxamide

C46H67N7O6 — CID 18650073

About 1-[(3S,5R)-3,5-diamino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-6-cyclohexyl-3-formyl-1,4-dioxohexan-2-yl]-N-phenylcyclohexane-1-carboxamide

1-[(3S,5R)-3,5-diamino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-6-cyclohexyl-3-formyl-1,4-dioxohexan-2-yl]-N-phenylcyclohexane-1-carboxamide (PubChem CID 18650073) has the molecular formula C46H67N7O6 and a molecular weight of 814.09 g/mol. Its IUPAC name is 1-[(3S,5R)-3,5-diamino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-6-cyclohexyl-3-formyl-1,4-dioxohexan-2-yl]-N-phenylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[(3S,5R)-3,5-diamino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-6-cyclohexyl-3-formyl-1,4-dioxohexan-2-yl]-N-phenylcyclohexane-1-carboxamide
• PubChem CID: 18650073
• Molecular Formula: C46H67N7O6
• Molecular Weight: 814.09 g/mol
• Exact Mass: 813.52
• IUPAC Name: 1-[(3S,5R)-3,5-diamino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-6-cyclohexyl-3-formyl-1,4-dioxohexan-2-yl]-N-phenylcyclohexane-1-carboxamide
• SMILES: CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)C(C1(C(=O)Nc2ccccc2)CCCCC1)[C@](N)(C=O)C(=O)[C@H](N)CC1CCCCC1
• InChI: InChI=1S/C46H67N7O6/c1-50-37(30-33-19-8-3-9-20-33)42(57)52-36(23-12-15-27-47)43(58)53-28-16-24-38(53)39(55)40(46(49,31-54)41(56)35(48)29-32-17-6-2-7-18-32)45(25-13-5-14-26-45)44(59)51-34-21-10-4-11-22-34/h3-4,8-11,19-22,31-32,35-38,40,50H,2,5-7,12-18,23-30,47-49H2,1H3,(H,51,59)(H,52,57)/t35-,36+,37+,38+,40?,46-/m1/s1
• InChIKey: GFGAMOPIACKUCI-OIWSYGRBSA-N
• XLogP: 3.96
• TPSA: 219.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.09
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 1-[(3S,5R)-3,5-diamino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-6-cyclohexyl-3-formyl-1,4-dioxohexan-2-yl]-N-phenylcyclohexane-1-carboxamide?

The IUPAC name of 1-[(3S,5R)-3,5-diamino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-6-cyclohexyl-3-formyl-1,4-dioxohexan-2-yl]-N-phenylcyclohexane-1-carboxamide (CID 18650073) is 1-[(3S,5R)-3,5-diamino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-6-cyclohexyl-3-formyl-1,4-dioxohexan-2-yl]-N-phenylcyclohexane-1-carboxamide.

What is the SMILES notation for 1-[(3S,5R)-3,5-diamino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-6-cyclohexyl-3-formyl-1,4-dioxohexan-2-yl]-N-phenylcyclohexane-1-carboxamide?

The canonical SMILES for 1-[(3S,5R)-3,5-diamino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-6-cyclohexyl-3-formyl-1,4-dioxohexan-2-yl]-N-phenylcyclohexane-1-carboxamide is CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)C(C1(C(=O)Nc2ccccc2)CCCCC1)[C@](N)(C=O)C(=O)[C@H](N)CC1CCCCC1.

What is the InChIKey of 1-[(3S,5R)-3,5-diamino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-6-cyclohexyl-3-formyl-1,4-dioxohexan-2-yl]-N-phenylcyclohexane-1-carboxamide?

The InChIKey is GFGAMOPIACKUCI-OIWSYGRBSA-N. The full InChI is InChI=1S/C46H67N7O6/c1-50-37(30-33-19-8-3-9-20-33)42(57)52-36(23-12-15-27-47)43(58)53-28-16-24-38(53)39(55)40(46(49,31-54)41(56)35(48)29-32-17-6-2-7-18-32)45(25-13-5-14-26-45)44(59)51-34-21-10-4-11-22-34/h3-4,8-11,19-22,31-32,35-38,40,50H,2,5-7,12-18,23-30,47-49H2,1H3,(H,51,59)(H,52,57)/t35-,36+,37+,38+,40?,46-/m1/s1.

What are the key properties of 1-[(3S,5R)-3,5-diamino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-6-cyclohexyl-3-formyl-1,4-dioxohexan-2-yl]-N-phenylcyclohexane-1-carboxamide?

1-[(3S,5R)-3,5-diamino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-6-cyclohexyl-3-formyl-1,4-dioxohexan-2-yl]-N-phenylcyclohexane-1-carboxamide has a molecular weight of 814.09 g/mol, XLogP of 3.96, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,5R)-3,5-diamino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-6-cyclohexyl-3-formyl-1,4-dioxohexan-2-yl]-N-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 18650073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).