(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide

C27H33Cl2F2N3O4 — CID 70237229

About (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 70237229) has the molecular formula C27H33Cl2F2N3O4 and a molecular weight of 572.48 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-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 70237229
• Molecular Formula: C27H33Cl2F2N3O4
• Molecular Weight: 572.48 g/mol
• Exact Mass: 571.18
• IUPAC Name: (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: N[C@]1(c2ccc(Cl)cc2F)[C@H](CC2CCOCC2)N[C@@H](C(=O)NCC[C@H](O)CO)[C@@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C27H33Cl2F2N3O4/c28-16-4-5-19(21(30)13-16)27(32)22(12-15-7-10-38-11-8-15)34-25(26(37)33-9-6-17(36)14-35)23(27)18-2-1-3-20(29)24(18)31/h1-5,13,15,17,22-23,25,34-36H,6-12,14,32H2,(H,33,37)/t17-,22-,23-,25+,27+/m0/s1
• InChIKey: GJXRMTWBIFJFRV-XKKQFILZSA-N
• XLogP: 3.23
• TPSA: 116.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.48
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide (CID 70237229) is (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide is N[C@]1(c2ccc(Cl)cc2F)[C@H](CC2CCOCC2)N[C@@H](C(=O)NCC[C@H](O)CO)[C@@H]1c1cccc(Cl)c1F.

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-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is GJXRMTWBIFJFRV-XKKQFILZSA-N. The full InChI is InChI=1S/C27H33Cl2F2N3O4/c28-16-4-5-19(21(30)13-16)27(32)22(12-15-7-10-38-11-8-15)34-25(26(37)33-9-6-17(36)14-35)23(27)18-2-1-3-20(29)24(18)31/h1-5,13,15,17,22-23,25,34-36H,6-12,14,32H2,(H,33,37)/t17-,22-,23-,25+,27+/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-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 572.48 g/mol, XLogP of 3.23, 9 rotatable bonds, 5 hydrogen bond donors, and 6 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-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 70237229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).