(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;methanesulfonic acid

C34H54N4O9S2 — CID 131634716

About (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;methanesulfonic acid

(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;methanesulfonic acid (PubChem CID 131634716) has the molecular formula C34H54N4O9S2 and a molecular weight of 726.96 g/mol. Its IUPAC name is (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;methanesulfonic acid.

Molecular Properties

• Compound Name: (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;methanesulfonic acid
• PubChem CID: 131634716
• Molecular Formula: C34H54N4O9S2
• Molecular Weight: 726.96 g/mol
• Exact Mass: 726.33
• IUPAC Name: (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;methanesulfonic acid
• 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@@H](O)C1CC1.CS(=O)(=O)O
• InChI: InChI=1S/C33H50N4O6S.CH4O3S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24;1-5(2,3)4/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40);1H3,(H,2,3,4)/t25?,27-,28-,29-,30+;/m0./s1
• InChIKey: LYIKIXHUJZIDKE-CEDDOOBCSA-N
• XLogP: 2.60
• TPSA: 215.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.96
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;methanesulfonic acid?

The IUPAC name of (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;methanesulfonic acid (CID 131634716) is (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;methanesulfonic acid.

What is the SMILES notation for (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;methanesulfonic acid?

The canonical SMILES for (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;methanesulfonic acid 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@@H](O)C1CC1.CS(=O)(=O)O.

What is the InChIKey of (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;methanesulfonic acid?

The InChIKey is LYIKIXHUJZIDKE-CEDDOOBCSA-N. The full InChI is InChI=1S/C33H50N4O6S.CH4O3S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24;1-5(2,3)4/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40);1H3,(H,2,3,4)/t25?,27-,28-,29-,30+;/m0./s1.

What are the key properties of (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;methanesulfonic acid?

(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;methanesulfonic acid has a molecular weight of 726.96 g/mol, XLogP of 2.60, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;methanesulfonic acid is sourced from PubChem (CID 131634716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).