2-benzyl-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]-4-morpholin-4-yl-4-oxobutanamide

C36H56N6O8S — CID 67908515

About 2-benzyl-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]-4-morpholin-4-yl-4-oxobutanamide

2-benzyl-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]-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 67908515) has the molecular formula C36H56N6O8S and a molecular weight of 732.95 g/mol. Its IUPAC name is 2-benzyl-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]-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

• Compound Name: 2-benzyl-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]-4-morpholin-4-yl-4-oxobutanamide
• PubChem CID: 67908515
• Molecular Formula: C36H56N6O8S
• Molecular Weight: 732.95 g/mol
• Exact Mass: 732.39
• IUPAC Name: 2-benzyl-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]-4-morpholin-4-yl-4-oxobutanamide
• 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(CC(=O)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C36H56N6O8S/c1-2-17-51(48,49)39-24-30(43)22-33(44)31(19-27-11-7-4-8-12-27)40-36(47)32(21-29-23-37-25-38-29)41-35(46)28(18-26-9-5-3-6-10-26)20-34(45)42-13-15-50-16-14-42/h3,5-6,9-10,23,25,27-28,30-33,39,43-44H,2,4,7-8,11-22,24H2,1H3,(H,37,38)(H,40,47)(H,41,46)/t28?,30-,31-,32-,33-/m0/s1
• InChIKey: FMRXOAISGQWOTB-DLEDVHIPSA-N
• XLogP: 1.44
• TPSA: 203.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.95
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-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]-4-morpholin-4-yl-4-oxobutanamide?

The IUPAC name of 2-benzyl-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]-4-morpholin-4-yl-4-oxobutanamide (CID 67908515) is 2-benzyl-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]-4-morpholin-4-yl-4-oxobutanamide.

What is the SMILES notation for 2-benzyl-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]-4-morpholin-4-yl-4-oxobutanamide?

The canonical SMILES for 2-benzyl-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]-4-morpholin-4-yl-4-oxobutanamide 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(CC(=O)N1CCOCC1)Cc1ccccc1.

What is the InChIKey of 2-benzyl-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]-4-morpholin-4-yl-4-oxobutanamide?

The InChIKey is FMRXOAISGQWOTB-DLEDVHIPSA-N. The full InChI is InChI=1S/C36H56N6O8S/c1-2-17-51(48,49)39-24-30(43)22-33(44)31(19-27-11-7-4-8-12-27)40-36(47)32(21-29-23-37-25-38-29)41-35(46)28(18-26-9-5-3-6-10-26)20-34(45)42-13-15-50-16-14-42/h3,5-6,9-10,23,25,27-28,30-33,39,43-44H,2,4,7-8,11-22,24H2,1H3,(H,37,38)(H,40,47)(H,41,46)/t28?,30-,31-,32-,33-/m0/s1.

What are the key properties of 2-benzyl-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]-4-morpholin-4-yl-4-oxobutanamide?

2-benzyl-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]-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 732.95 g/mol, XLogP of 1.44, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-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]-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 67908515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).