(2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[5-(dimethylamino)pentylcarbamoylamino]-3-phenylpropanamide

C38H64N8O7S — CID 67909199

About (2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[5-(dimethylamino)pentylcarbamoylamino]-3-phenylpropanamide

(2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[5-(dimethylamino)pentylcarbamoylamino]-3-phenylpropanamide (PubChem CID 67909199) has the molecular formula C38H64N8O7S and a molecular weight of 777.05 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[5-(dimethylamino)pentylcarbamoylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[5-(dimethylamino)pentylcarbamoylamino]-3-phenylpropanamide
• PubChem CID: 67909199
• Molecular Formula: C38H64N8O7S
• Molecular Weight: 777.05 g/mol
• Exact Mass: 776.46
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[5-(dimethylamino)pentylcarbamoylamino]-3-phenylpropanamide
• SMILES: CCCS(=O)(=O)NC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)NCCCCCN(C)C
• InChI: InChI=1S/C38H64N8O7S/c1-4-20-54(52,53)42-26-31(47)24-35(48)32(21-28-14-8-5-9-15-28)43-37(50)34(23-30-25-39-27-41-30)44-36(49)33(22-29-16-10-6-11-17-29)45-38(51)40-18-12-7-13-19-46(2)3/h6,10-11,16-17,25,27-28,31-35,42,47-48H,4-5,7-9,12-15,18-24,26H2,1-3H3,(H,39,41)(H,43,50)(H,44,49)(H2,40,45,51)/t31-,32-,33-,34-,35-/m0/s1
• InChIKey: JFBZFKCCSCQBNV-ZZTWKDBPSA-N
• XLogP: 1.98
• TPSA: 217.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.05
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[5-(dimethylamino)pentylcarbamoylamino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[5-(dimethylamino)pentylcarbamoylamino]-3-phenylpropanamide (CID 67909199) is (2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[5-(dimethylamino)pentylcarbamoylamino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[5-(dimethylamino)pentylcarbamoylamino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[5-(dimethylamino)pentylcarbamoylamino]-3-phenylpropanamide is CCCS(=O)(=O)NC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)NCCCCCN(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[5-(dimethylamino)pentylcarbamoylamino]-3-phenylpropanamide?

The InChIKey is JFBZFKCCSCQBNV-ZZTWKDBPSA-N. The full InChI is InChI=1S/C38H64N8O7S/c1-4-20-54(52,53)42-26-31(47)24-35(48)32(21-28-14-8-5-9-15-28)43-37(50)34(23-30-25-39-27-41-30)44-36(49)33(22-29-16-10-6-11-17-29)45-38(51)40-18-12-7-13-19-46(2)3/h6,10-11,16-17,25,27-28,31-35,42,47-48H,4-5,7-9,12-15,18-24,26H2,1-3H3,(H,39,41)(H,43,50)(H,44,49)(H2,40,45,51)/t31-,32-,33-,34-,35-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[5-(dimethylamino)pentylcarbamoylamino]-3-phenylpropanamide?

(2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[5-(dimethylamino)pentylcarbamoylamino]-3-phenylpropanamide has a molecular weight of 777.05 g/mol, XLogP of 1.98, 25 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[5-(dimethylamino)pentylcarbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 67909199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).