cis-(1R,3S)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[2-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide

C30H49N3O4 — CID 68846251

About cis-(1R,3S)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[2-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide

cis-(1R,3S)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[2-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 68846251) has the molecular formula C30H49N3O4 and a molecular weight of 515.74 g/mol. Its IUPAC name is cis-(1R,3S)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[2-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,3S)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[2-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 68846251
• Molecular Formula: C30H49N3O4
• Molecular Weight: 515.74 g/mol
• Exact Mass: 515.37
• IUPAC Name: cis-(1R,3S)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[2-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide
• SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H](C(C)(C)NC(=O)CC)C1
• InChI: InChI=1S/C30H49N3O4/c1-6-8-17-31-28(36)21(3)18-26(34)25(19-22-13-10-9-11-14-22)32-29(37)23-15-12-16-24(20-23)30(4,5)33-27(35)7-2/h9-11,13-14,21,23-26,34H,6-8,12,15-20H2,1-5H3,(H,31,36)(H,32,37)(H,33,35)/t21-,23-,24+,25+,26+/m1/s1
• InChIKey: NMJLYEYBCCHVDK-MQNYBYKRSA-N
• XLogP: 4.13
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.74
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[2-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of cis-(1R,3S)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[2-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide (CID 68846251) is cis-(1R,3S)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[2-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for cis-(1R,3S)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[2-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide?

The canonical SMILES for cis-(1R,3S)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[2-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H](C(C)(C)NC(=O)CC)C1.

What is the InChIKey of cis-(1R,3S)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[2-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide?

The InChIKey is NMJLYEYBCCHVDK-MQNYBYKRSA-N. The full InChI is InChI=1S/C30H49N3O4/c1-6-8-17-31-28(36)21(3)18-26(34)25(19-22-13-10-9-11-14-22)32-29(37)23-15-12-16-24(20-23)30(4,5)33-27(35)7-2/h9-11,13-14,21,23-26,34H,6-8,12,15-20H2,1-5H3,(H,31,36)(H,32,37)(H,33,35)/t21-,23-,24+,25+,26+/m1/s1.

What are the key properties of cis-(1R,3S)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[2-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide?

cis-(1R,3S)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[2-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 515.74 g/mol, XLogP of 4.13, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[2-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 68846251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).