(2S,4S)-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]-4-(3,3-dimethylbutanoylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxo-5-phenylpentanamide

C37H56N4O4 — CID 22847820

About (2S,4S)-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]-4-(3,3-dimethylbutanoylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxo-5-phenylpentanamide

(2S,4S)-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]-4-(3,3-dimethylbutanoylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxo-5-phenylpentanamide (PubChem CID 22847820) has the molecular formula C37H56N4O4 and a molecular weight of 620.88 g/mol. Its IUPAC name is (2S,4S)-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]-4-(3,3-dimethylbutanoylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxo-5-phenylpentanamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]-4-(3,3-dimethylbutanoylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxo-5-phenylpentanamide
• PubChem CID: 22847820
• Molecular Formula: C37H56N4O4
• Molecular Weight: 620.88 g/mol
• Exact Mass: 620.43
• IUPAC Name: (2S,4S)-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]-4-(3,3-dimethylbutanoylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxo-5-phenylpentanamide
• SMILES: C=CC(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)C(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C)C(C)C
• InChI: InChI=1S/C37H56N4O4/c1-7-28(25(2)3)20-33(42)31(18-26-14-10-8-11-15-26)41-36(45)30(21-29-23-38-24-39-29)35(44)32(19-27-16-12-9-13-17-27)40-34(43)22-37(4,5)6/h7,9,12-13,16-17,23-26,28,30-33,42H,1,8,10-11,14-15,18-22H2,2-6H3,(H,38,39)(H,40,43)(H,41,45)/t28?,30-,31-,32-,33-/m0/s1
• InChIKey: TWJIVQGWBDMDRI-DLEDVHIPSA-N
• XLogP: 5.97
• TPSA: 124.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.88
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]-4-(3,3-dimethylbutanoylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxo-5-phenylpentanamide?

The IUPAC name of (2S,4S)-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]-4-(3,3-dimethylbutanoylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxo-5-phenylpentanamide (CID 22847820) is (2S,4S)-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]-4-(3,3-dimethylbutanoylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxo-5-phenylpentanamide.

What is the SMILES notation for (2S,4S)-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]-4-(3,3-dimethylbutanoylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxo-5-phenylpentanamide?

The canonical SMILES for (2S,4S)-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]-4-(3,3-dimethylbutanoylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxo-5-phenylpentanamide is C=CC(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)C(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C)C(C)C.

What is the InChIKey of (2S,4S)-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]-4-(3,3-dimethylbutanoylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxo-5-phenylpentanamide?

The InChIKey is TWJIVQGWBDMDRI-DLEDVHIPSA-N. The full InChI is InChI=1S/C37H56N4O4/c1-7-28(25(2)3)20-33(42)31(18-26-14-10-8-11-15-26)41-36(45)30(21-29-23-38-24-39-29)35(44)32(19-27-16-12-9-13-17-27)40-34(43)22-37(4,5)6/h7,9,12-13,16-17,23-26,28,30-33,42H,1,8,10-11,14-15,18-22H2,2-6H3,(H,38,39)(H,40,43)(H,41,45)/t28?,30-,31-,32-,33-/m0/s1.

What are the key properties of (2S,4S)-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]-4-(3,3-dimethylbutanoylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxo-5-phenylpentanamide?

(2S,4S)-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]-4-(3,3-dimethylbutanoylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxo-5-phenylpentanamide has a molecular weight of 620.88 g/mol, XLogP of 5.97, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]-4-(3,3-dimethylbutanoylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxo-5-phenylpentanamide is sourced from PubChem (CID 22847820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).