(2S)-2-(cyclohexylcarbamoylamino)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methyl-3-phenylpropanamide

C37H58N6O4 — CID 54091892

About (2S)-2-(cyclohexylcarbamoylamino)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methyl-3-phenylpropanamide

(2S)-2-(cyclohexylcarbamoylamino)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methyl-3-phenylpropanamide (PubChem CID 54091892) has the molecular formula C37H58N6O4 and a molecular weight of 650.91 g/mol. Its IUPAC name is (2S)-2-(cyclohexylcarbamoylamino)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-(cyclohexylcarbamoylamino)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methyl-3-phenylpropanamide
• PubChem CID: 54091892
• Molecular Formula: C37H58N6O4
• Molecular Weight: 650.91 g/mol
• Exact Mass: 650.45
• IUPAC Name: (2S)-2-(cyclohexylcarbamoylamino)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methyl-3-phenylpropanamide
• SMILES: CC(C)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)NC1CCCCC1
• InChI: InChI=1S/C37H58N6O4/c1-26(2)19-20-34(44)31(21-27-13-7-4-8-14-27)41-35(45)33(23-30-24-38-25-39-30)43(3)36(46)32(22-28-15-9-5-10-16-28)42-37(47)40-29-17-11-6-12-18-29/h5,9-10,15-16,24-27,29,31-34,44H,4,6-8,11-14,17-23H2,1-3H3,(H,38,39)(H,41,45)(H2,40,42,47)/t31-,32-,33-,34-/m0/s1
• InChIKey: MUKZEMVQAQEJOM-CUPIEXAXSA-N
• XLogP: 5.27
• TPSA: 139.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.91
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexylcarbamoylamino)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-(cyclohexylcarbamoylamino)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methyl-3-phenylpropanamide (CID 54091892) is (2S)-2-(cyclohexylcarbamoylamino)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-(cyclohexylcarbamoylamino)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-(cyclohexylcarbamoylamino)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methyl-3-phenylpropanamide is CC(C)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)NC1CCCCC1.

What is the InChIKey of (2S)-2-(cyclohexylcarbamoylamino)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methyl-3-phenylpropanamide?

The InChIKey is MUKZEMVQAQEJOM-CUPIEXAXSA-N. The full InChI is InChI=1S/C37H58N6O4/c1-26(2)19-20-34(44)31(21-27-13-7-4-8-14-27)41-35(45)33(23-30-24-38-25-39-30)43(3)36(46)32(22-28-15-9-5-10-16-28)42-37(47)40-29-17-11-6-12-18-29/h5,9-10,15-16,24-27,29,31-34,44H,4,6-8,11-14,17-23H2,1-3H3,(H,38,39)(H,41,45)(H2,40,42,47)/t31-,32-,33-,34-/m0/s1.

What are the key properties of (2S)-2-(cyclohexylcarbamoylamino)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methyl-3-phenylpropanamide?

(2S)-2-(cyclohexylcarbamoylamino)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methyl-3-phenylpropanamide has a molecular weight of 650.91 g/mol, XLogP of 5.27, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(cyclohexylcarbamoylamino)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 54091892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).