(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-cyclohexyl-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide

C27H35Cl2N3O3 — CID 70237787

IUPAC(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-cyclohexyl-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
SMILESN[C@]1(c2ccc(Cl)cc2)[C@H](C2CCCCC2)N[C@@H](C(=O)NCC[C@H](O)CO)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C27H35Cl2N3O3/c28-20-11-9-19(10-12-20)27(30)23(18-7-4-8-21(29)15-18)24(26(35)31-14-13-22(34)16-33)32-25(27)17-5-2-1-3-6-17/h4,7-12,15,17,22-25,32-34H,1-3,5-6,13-14,16,30H2,(H,31,35)/t22-,23-,24+,25-,27-/m0/s1
InChIKeyYAVWTGVIZZYECV-DKLFHUDLSA-N
MW520.50 g/mol
LogP3.71
Rot. Bonds8

About (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-cyclohexyl-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-cyclohexyl-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide (PubChem CID 70237787) has the molecular formula C27H35Cl2N3O3 and a molecular weight of 520.50 g/mol. Its IUPAC name is (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-cyclohexyl-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-cyclohexyl-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
PubChem CID70237787
Molecular FormulaC27H35Cl2N3O3
Molecular Weight520.50 g/mol
Exact Mass519.21
IUPAC Name(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-cyclohexyl-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
SMILESN[C@]1(c2ccc(Cl)cc2)[C@H](C2CCCCC2)N[C@@H](C(=O)NCC[C@H](O)CO)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C27H35Cl2N3O3/c28-20-11-9-19(10-12-20)27(30)23(18-7-4-8-21(29)15-18)24(26(35)31-14-13-22(34)16-33)32-25(27)17-5-2-1-3-6-17/h4,7-12,15,17,22-25,32-34H,1-3,5-6,13-14,16,30H2,(H,31,35)/t22-,23-,24+,25-,27-/m0/s1
InChIKeyYAVWTGVIZZYECV-DKLFHUDLSA-N
XLogP3.71
TPSA107.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-cyclohexyl-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-cyclohexyl-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-cyclohexyl-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide (CID 70237787) is (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-cyclohexyl-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-cyclohexyl-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-cyclohexyl-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide is N[C@]1(c2ccc(Cl)cc2)[C@H](C2CCCCC2)N[C@@H](C(=O)NCC[C@H](O)CO)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-cyclohexyl-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
The InChIKey is YAVWTGVIZZYECV-DKLFHUDLSA-N. The full InChI is InChI=1S/C27H35Cl2N3O3/c28-20-11-9-19(10-12-20)27(30)23(18-7-4-8-21(29)15-18)24(26(35)31-14-13-22(34)16-33)32-25(27)17-5-2-1-3-6-17/h4,7-12,15,17,22-25,32-34H,1-3,5-6,13-14,16,30H2,(H,31,35)/t22-,23-,24+,25-,27-/m0/s1.
What are the key properties of (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-cyclohexyl-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-cyclohexyl-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide has a molecular weight of 520.50 g/mol, XLogP of 3.71, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-cyclohexyl-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70237787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).