(3S,4R)-4-amino-N-[2-(2-aminoethoxy)ethyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)pyrrolidine-2-carboxamide

C21H26Cl2N4O2 — CID 70236193

IUPAC(3S,4R)-4-amino-N-[2-(2-aminoethoxy)ethyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)pyrrolidine-2-carboxamide
SMILESNCCOCCNC(=O)C1NC[C@](N)(c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C21H26Cl2N4O2/c22-16-6-4-15(5-7-16)21(25)13-27-19(20(28)26-9-11-29-10-8-24)18(21)14-2-1-3-17(23)12-14/h1-7,12,18-19,27H,8-11,13,24-25H2,(H,26,28)/t18-,19?,21-/m0/s1
InChIKeyVRDKSELURQKUFT-GCSLORGYSA-N
MW437.37 g/mol
LogP1.99
Rot. Bonds8

About (3S,4R)-4-amino-N-[2-(2-aminoethoxy)ethyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)pyrrolidine-2-carboxamide

(3S,4R)-4-amino-N-[2-(2-aminoethoxy)ethyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)pyrrolidine-2-carboxamide (PubChem CID 70236193) has the molecular formula C21H26Cl2N4O2 and a molecular weight of 437.37 g/mol. Its IUPAC name is (3S,4R)-4-amino-N-[2-(2-aminoethoxy)ethyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-amino-N-[2-(2-aminoethoxy)ethyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)pyrrolidine-2-carboxamide
PubChem CID70236193
Molecular FormulaC21H26Cl2N4O2
Molecular Weight437.37 g/mol
Exact Mass436.14
IUPAC Name(3S,4R)-4-amino-N-[2-(2-aminoethoxy)ethyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)pyrrolidine-2-carboxamide
SMILESNCCOCCNC(=O)C1NC[C@](N)(c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C21H26Cl2N4O2/c22-16-6-4-15(5-7-16)21(25)13-27-19(20(28)26-9-11-29-10-8-24)18(21)14-2-1-3-17(23)12-14/h1-7,12,18-19,27H,8-11,13,24-25H2,(H,26,28)/t18-,19?,21-/m0/s1
InChIKeyVRDKSELURQKUFT-GCSLORGYSA-N
XLogP1.99
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-amino-N-[2-(2-aminoethoxy)ethyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (3S,4R)-4-amino-N-[2-(2-aminoethoxy)ethyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)pyrrolidine-2-carboxamide (CID 70236193) is (3S,4R)-4-amino-N-[2-(2-aminoethoxy)ethyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (3S,4R)-4-amino-N-[2-(2-aminoethoxy)ethyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (3S,4R)-4-amino-N-[2-(2-aminoethoxy)ethyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)pyrrolidine-2-carboxamide is NCCOCCNC(=O)C1NC[C@](N)(c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (3S,4R)-4-amino-N-[2-(2-aminoethoxy)ethyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)pyrrolidine-2-carboxamide?
The InChIKey is VRDKSELURQKUFT-GCSLORGYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O2/c22-16-6-4-15(5-7-16)21(25)13-27-19(20(28)26-9-11-29-10-8-24)18(21)14-2-1-3-17(23)12-14/h1-7,12,18-19,27H,8-11,13,24-25H2,(H,26,28)/t18-,19?,21-/m0/s1.
What are the key properties of (3S,4R)-4-amino-N-[2-(2-aminoethoxy)ethyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)pyrrolidine-2-carboxamide?
(3S,4R)-4-amino-N-[2-(2-aminoethoxy)ethyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)pyrrolidine-2-carboxamide has a molecular weight of 437.37 g/mol, XLogP of 1.99, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-amino-N-[2-(2-aminoethoxy)ethyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 70236193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).