2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(methanesulfonamido)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;hydrochloride

C33H54ClN5O8S2 — CID 67908896

About 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(methanesulfonamido)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;hydrochloride

2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(methanesulfonamido)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;hydrochloride (PubChem CID 67908896) has the molecular formula C33H54ClN5O8S2 and a molecular weight of 748.41 g/mol. Its IUPAC name is 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(methanesulfonamido)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(methanesulfonamido)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;hydrochloride
• PubChem CID: 67908896
• Molecular Formula: C33H54ClN5O8S2
• Molecular Weight: 748.41 g/mol
• Exact Mass: 747.31
• IUPAC Name: 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(methanesulfonamido)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;hydrochloride
• SMILES: CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)CNS(C)(=O)=O.Cl
• InChI: InChI=1S/C33H53N5O8S2.ClH/c1-33(2,3)48(45,46)21-25(15-23-11-7-5-8-12-23)31(41)38-29(17-26-19-34-22-35-26)32(42)37-28(16-24-13-9-6-10-14-24)30(40)18-27(39)20-36-47(4,43)44;/h5,7-8,11-12,19,22,24-25,27-30,36,39-40H,6,9-10,13-18,20-21H2,1-4H3,(H,34,35)(H,37,42)(H,38,41);1H/t25?,27-,28-,29-,30-;/m0./s1
• InChIKey: ZTQUXNIFRIASEE-JHILUIGJSA-N
• XLogP: 2.05
• TPSA: 207.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.41
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(methanesulfonamido)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;hydrochloride?

The IUPAC name of 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(methanesulfonamido)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;hydrochloride (CID 67908896) is 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(methanesulfonamido)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;hydrochloride.

What is the SMILES notation for 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(methanesulfonamido)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;hydrochloride?

The canonical SMILES for 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(methanesulfonamido)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;hydrochloride is CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)CNS(C)(=O)=O.Cl.

What is the InChIKey of 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(methanesulfonamido)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;hydrochloride?

The InChIKey is ZTQUXNIFRIASEE-JHILUIGJSA-N. The full InChI is InChI=1S/C33H53N5O8S2.ClH/c1-33(2,3)48(45,46)21-25(15-23-11-7-5-8-12-23)31(41)38-29(17-26-19-34-22-35-26)32(42)37-28(16-24-13-9-6-10-14-24)30(40)18-27(39)20-36-47(4,43)44;/h5,7-8,11-12,19,22,24-25,27-30,36,39-40H,6,9-10,13-18,20-21H2,1-4H3,(H,34,35)(H,37,42)(H,38,41);1H/t25?,27-,28-,29-,30-;/m0./s1.

What are the key properties of 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(methanesulfonamido)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;hydrochloride?

2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(methanesulfonamido)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;hydrochloride has a molecular weight of 748.41 g/mol, XLogP of 2.05, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(methanesulfonamido)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;hydrochloride is sourced from PubChem (CID 67908896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).