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

C21H25Cl2N3O3 — CID 70957011

IUPAC(2R,3R,5S)-4-amino-3,5-bis(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
SMILESNC1[C@@H](c2cccc(Cl)c2)[C@H](C(=O)NCC[C@H](O)CO)N[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C21H25Cl2N3O3/c22-14-5-1-3-12(9-14)17-18(24)19(13-4-2-6-15(23)10-13)26-20(17)21(29)25-8-7-16(28)11-27/h1-6,9-10,16-20,26-28H,7-8,11,24H2,(H,25,29)/t16-,17+,18?,19-,20+/m0/s1
InChIKeyZBSZSQJPWULTGI-WSCSCYJOSA-N
MW438.36 g/mol
LogP1.98
Rot. Bonds7

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

(2R,3R,5S)-4-amino-3,5-bis(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide (PubChem CID 70957011) has the molecular formula C21H25Cl2N3O3 and a molecular weight of 438.36 g/mol. Its IUPAC name is (2R,3R,5S)-4-amino-3,5-bis(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,5S)-4-amino-3,5-bis(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
PubChem CID70957011
Molecular FormulaC21H25Cl2N3O3
Molecular Weight438.36 g/mol
Exact Mass437.13
IUPAC Name(2R,3R,5S)-4-amino-3,5-bis(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
SMILESNC1[C@@H](c2cccc(Cl)c2)[C@H](C(=O)NCC[C@H](O)CO)N[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C21H25Cl2N3O3/c22-14-5-1-3-12(9-14)17-18(24)19(13-4-2-6-15(23)10-13)26-20(17)21(29)25-8-7-16(28)11-27/h1-6,9-10,16-20,26-28H,7-8,11,24H2,(H,25,29)/t16-,17+,18?,19-,20+/m0/s1
InChIKeyZBSZSQJPWULTGI-WSCSCYJOSA-N
XLogP1.98
TPSA107.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-4-amino-3,5-bis(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3R,5S)-4-amino-3,5-bis(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide (CID 70957011) is (2R,3R,5S)-4-amino-3,5-bis(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3R,5S)-4-amino-3,5-bis(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3R,5S)-4-amino-3,5-bis(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide is NC1[C@@H](c2cccc(Cl)c2)[C@H](C(=O)NCC[C@H](O)CO)N[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (2R,3R,5S)-4-amino-3,5-bis(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
The InChIKey is ZBSZSQJPWULTGI-WSCSCYJOSA-N. The full InChI is InChI=1S/C21H25Cl2N3O3/c22-14-5-1-3-12(9-14)17-18(24)19(13-4-2-6-15(23)10-13)26-20(17)21(29)25-8-7-16(28)11-27/h1-6,9-10,16-20,26-28H,7-8,11,24H2,(H,25,29)/t16-,17+,18?,19-,20+/m0/s1.
What are the key properties of (2R,3R,5S)-4-amino-3,5-bis(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
(2R,3R,5S)-4-amino-3,5-bis(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide has a molecular weight of 438.36 g/mol, XLogP of 1.98, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-4-amino-3,5-bis(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70957011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).