(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide

C30H37Cl2F2N3O4 — CID 70237246

About (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide (PubChem CID 70237246) has the molecular formula C30H37Cl2F2N3O4 and a molecular weight of 612.55 g/mol. Its IUPAC name is (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
• PubChem CID: 70237246
• Molecular Formula: C30H37Cl2F2N3O4
• Molecular Weight: 612.55 g/mol
• Exact Mass: 611.21
• IUPAC Name: (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
• SMILES: CC(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)C1=CCOCC1
• InChI: InChI=1S/C30H37Cl2F2N3O4/c1-29(2,17-9-12-41-13-10-17)15-24-30(35,21-7-6-18(31)14-23(21)33)25(20-4-3-5-22(32)26(20)34)27(37-24)28(40)36-11-8-19(39)16-38/h3-7,9,14,19,24-25,27,37-39H,8,10-13,15-16,35H2,1-2H3,(H,36,40)/t19-,24-,25-,27+,30+/m0/s1
• InChIKey: NBBOHZYQGAQPJH-QLAXQGDMSA-N
• XLogP: 4.17
• TPSA: 116.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.55
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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)-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide (CID 70237246) is (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]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)-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide is CC(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)C1=CCOCC1.

What is the InChIKey of (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?

The InChIKey is NBBOHZYQGAQPJH-QLAXQGDMSA-N. The full InChI is InChI=1S/C30H37Cl2F2N3O4/c1-29(2,17-9-12-41-13-10-17)15-24-30(35,21-7-6-18(31)14-23(21)33)25(20-4-3-5-22(32)26(20)34)27(37-24)28(40)36-11-8-19(39)16-38/h3-7,9,14,19,24-25,27,37-39H,8,10-13,15-16,35H2,1-2H3,(H,36,40)/t19-,24-,25-,27+,30+/m0/s1.

What are the key properties of (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide has a molecular weight of 612.55 g/mol, XLogP of 4.17, 10 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)-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70237246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).