tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate

C45H45ClN4O10S — CID 134134421

About tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 134134421) has the molecular formula C45H45ClN4O10S and a molecular weight of 869.39 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate
• PubChem CID: 134134421
• Molecular Formula: C45H45ClN4O10S
• Molecular Weight: 869.39 g/mol
• Exact Mass: 868.25
• IUPAC Name: tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3C[C@H](Oc4ccc(-c5ccc(C)cc5)cc4)CN3C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1
• InChI: InChI=1S/C45H45ClN4O10S/c1-28-6-10-30(11-7-28)33-16-20-35(21-17-33)59-36-25-41(49(27-36)44(53)60-45(2,3)4)43(52)47-39(24-29-8-12-31(13-9-29)32-14-18-34(58-5)19-15-32)42(51)48-61(56,57)37-22-23-38(46)40(26-37)50(54)55/h6-23,26,36,39,41H,24-25,27H2,1-5H3,(H,47,52)(H,48,51)/t36-,39-,41-/m0/s1
• InChIKey: HIKGIIHDRRPEBT-FOQZPGKDSA-N
• XLogP: 7.89
• TPSA: 183.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.39
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate (CID 134134421) is tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate is COc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3C[C@H](Oc4ccc(-c5ccc(C)cc5)cc4)CN3C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1.

What is the InChIKey of tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate?

The InChIKey is HIKGIIHDRRPEBT-FOQZPGKDSA-N. The full InChI is InChI=1S/C45H45ClN4O10S/c1-28-6-10-30(11-7-28)33-16-20-35(21-17-33)59-36-25-41(49(27-36)44(53)60-45(2,3)4)43(52)47-39(24-29-8-12-31(13-9-29)32-14-18-34(58-5)19-15-32)42(51)48-61(56,57)37-22-23-38(46)40(26-37)50(54)55/h6-23,26,36,39,41H,24-25,27H2,1-5H3,(H,47,52)(H,48,51)/t36-,39-,41-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 869.39 g/mol, XLogP of 7.89, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134134421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).