tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C47H68N6O9S — CID 70356372

About tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 70356372) has the molecular formula C47H68N6O9S and a molecular weight of 893.16 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 70356372
• Molecular Formula: C47H68N6O9S
• Molecular Weight: 893.16 g/mol
• Exact Mass: 892.48
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2cnc(C[C@](C)(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)[C@@H](O)CC(C)C)c2)cc1
• InChI: InChI=1S/C47H68N6O9S/c1-31(2)25-40(54)41(55)37(26-33-15-10-8-11-16-33)50-44(58)47(7,28-35-29-52(30-48-35)63(60,61)36-22-20-32(3)21-23-36)51-42(56)38(27-34-17-12-9-13-18-34)49-43(57)39-19-14-24-53(39)45(59)62-46(4,5)6/h9,12-13,17-18,20-23,29-31,33,37-41,54-55H,8,10-11,14-16,19,24-28H2,1-7H3,(H,49,57)(H,50,58)(H,51,56)/t37-,38-,39-,40-,41+,47-/m0/s1
• InChIKey: PGINQMCUZXADAU-WOCZLPLKSA-N
• XLogP: 5.20
• TPSA: 209.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.16
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 70356372) is tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cnc(C[C@](C)(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)[C@@H](O)CC(C)C)c2)cc1.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is PGINQMCUZXADAU-WOCZLPLKSA-N. The full InChI is InChI=1S/C47H68N6O9S/c1-31(2)25-40(54)41(55)37(26-33-15-10-8-11-16-33)50-44(58)47(7,28-35-29-52(30-48-35)63(60,61)36-22-20-32(3)21-23-36)51-42(56)38(27-34-17-12-9-13-18-34)49-43(57)39-19-14-24-53(39)45(59)62-46(4,5)6/h9,12-13,17-18,20-23,29-31,33,37-41,54-55H,8,10-11,14-16,19,24-28H2,1-7H3,(H,49,57)(H,50,58)(H,51,56)/t37-,38-,39-,40-,41+,47-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 893.16 g/mol, XLogP of 5.20, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70356372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).