(2S)-N-[(2S)-1-(4-butanoyl-4-phenylcyclohexyl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide

C33H42N4O6S — CID 11467720

About (2S)-N-[(2S)-1-(4-butanoyl-4-phenylcyclohexyl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide

(2S)-N-[(2S)-1-(4-butanoyl-4-phenylcyclohexyl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide (PubChem CID 11467720) has the molecular formula C33H42N4O6S and a molecular weight of 622.79 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(4-butanoyl-4-phenylcyclohexyl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-(4-butanoyl-4-phenylcyclohexyl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide
• PubChem CID: 11467720
• Molecular Formula: C33H42N4O6S
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.28
• IUPAC Name: (2S)-N-[(2S)-1-(4-butanoyl-4-phenylcyclohexyl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide
• SMILES: CCCC(=O)C1(c2ccccc2)CCC(C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NS(C)(=O)=O)CC1
• InChI: InChI=1S/C33H42N4O6S/c1-4-8-30(38)33(25-9-6-5-7-10-25)17-15-24(16-18-33)31(39)28(19-23-11-13-27(43-2)14-12-23)36-32(40)29(37-44(3,41)42)20-26-21-34-22-35-26/h5-7,9-14,21-22,24,28-29,37H,4,8,15-20H2,1-3H3,(H,34,35)(H,36,40)/t24?,28-,29-,33?/m0/s1
• InChIKey: SMHHAZPNHJWKFQ-KXUYMADLSA-N
• XLogP: 3.67
• TPSA: 147.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(4-butanoyl-4-phenylcyclohexyl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide?

The IUPAC name of (2S)-N-[(2S)-1-(4-butanoyl-4-phenylcyclohexyl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide (CID 11467720) is (2S)-N-[(2S)-1-(4-butanoyl-4-phenylcyclohexyl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-(4-butanoyl-4-phenylcyclohexyl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-(4-butanoyl-4-phenylcyclohexyl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide is CCCC(=O)C1(c2ccccc2)CCC(C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NS(C)(=O)=O)CC1.

What is the InChIKey of (2S)-N-[(2S)-1-(4-butanoyl-4-phenylcyclohexyl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide?

The InChIKey is SMHHAZPNHJWKFQ-KXUYMADLSA-N. The full InChI is InChI=1S/C33H42N4O6S/c1-4-8-30(38)33(25-9-6-5-7-10-25)17-15-24(16-18-33)31(39)28(19-23-11-13-27(43-2)14-12-23)36-32(40)29(37-44(3,41)42)20-26-21-34-22-35-26/h5-7,9-14,21-22,24,28-29,37H,4,8,15-20H2,1-3H3,(H,34,35)(H,36,40)/t24?,28-,29-,33?/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-(4-butanoyl-4-phenylcyclohexyl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide?

(2S)-N-[(2S)-1-(4-butanoyl-4-phenylcyclohexyl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide has a molecular weight of 622.79 g/mol, XLogP of 3.67, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-(4-butanoyl-4-phenylcyclohexyl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide is sourced from PubChem (CID 11467720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).