(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-[2,2-dimethyl-4-(methylsulfanylamino)butyl]pyrrolidine-2-carboxamide

C28H38Cl2F2N4O3S — CID 129059501

About (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-[2,2-dimethyl-4-(methylsulfanylamino)butyl]pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-[2,2-dimethyl-4-(methylsulfanylamino)butyl]pyrrolidine-2-carboxamide (PubChem CID 129059501) has the molecular formula C28H38Cl2F2N4O3S and a molecular weight of 619.61 g/mol. Its IUPAC name is (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-[2,2-dimethyl-4-(methylsulfanylamino)butyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-[2,2-dimethyl-4-(methylsulfanylamino)butyl]pyrrolidine-2-carboxamide
• PubChem CID: 129059501
• Molecular Formula: C28H38Cl2F2N4O3S
• Molecular Weight: 619.61 g/mol
• Exact Mass: 618.20
• IUPAC Name: (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-[2,2-dimethyl-4-(methylsulfanylamino)butyl]pyrrolidine-2-carboxamide
• SMILES: CSNCCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C28H38Cl2F2N4O3S/c1-27(2,10-12-35-40-3)14-22-28(33,19-8-7-16(29)13-21(19)31)23(18-5-4-6-20(30)24(18)32)25(36-22)26(39)34-11-9-17(38)15-37/h4-8,13,17,22-23,25,35-38H,9-12,14-15,33H2,1-3H3,(H,34,39)/t17-,22-,23-,25+,28+/m0/s1
• InChIKey: ZNFXYCWVNMCYBK-DCZIOUILSA-N
• XLogP: 4.08
• TPSA: 119.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.61
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-[2,2-dimethyl-4-(methylsulfanylamino)butyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-[2,2-dimethyl-4-(methylsulfanylamino)butyl]pyrrolidine-2-carboxamide (CID 129059501) is (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-[2,2-dimethyl-4-(methylsulfanylamino)butyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-[2,2-dimethyl-4-(methylsulfanylamino)butyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-[2,2-dimethyl-4-(methylsulfanylamino)butyl]pyrrolidine-2-carboxamide is CSNCCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F.

What is the InChIKey of (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-[2,2-dimethyl-4-(methylsulfanylamino)butyl]pyrrolidine-2-carboxamide?

The InChIKey is ZNFXYCWVNMCYBK-DCZIOUILSA-N. The full InChI is InChI=1S/C28H38Cl2F2N4O3S/c1-27(2,10-12-35-40-3)14-22-28(33,19-8-7-16(29)13-21(19)31)23(18-5-4-6-20(30)24(18)32)25(36-22)26(39)34-11-9-17(38)15-37/h4-8,13,17,22-23,25,35-38H,9-12,14-15,33H2,1-3H3,(H,34,39)/t17-,22-,23-,25+,28+/m0/s1.

What are the key properties of (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-[2,2-dimethyl-4-(methylsulfanylamino)butyl]pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-[2,2-dimethyl-4-(methylsulfanylamino)butyl]pyrrolidine-2-carboxamide has a molecular weight of 619.61 g/mol, XLogP of 4.08, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-[2,2-dimethyl-4-(methylsulfanylamino)butyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129059501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).