(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide

C27H27Cl2N3O2 — CID 90663126

IUPAC(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNC(C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1Cl)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27Cl2N3O2/c28-21-14-7-13-20(24(21)29)17-31-26(33)22-15-8-16-32(22)27(34)25(30)23(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-7,9-14,22-23,25H,8,15-17,30H2,(H,31,33)/t22-,25?/m0/s1
InChIKeyXKTFBARBMJMPTK-XADRRFQNSA-N
MW496.44 g/mol
LogP4.76
Rot. Bonds7

About (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 90663126) has the molecular formula C27H27Cl2N3O2 and a molecular weight of 496.44 g/mol. Its IUPAC name is (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID90663126
Molecular FormulaC27H27Cl2N3O2
Molecular Weight496.44 g/mol
Exact Mass495.15
IUPAC Name(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNC(C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1Cl)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27Cl2N3O2/c28-21-14-7-13-20(24(21)29)17-31-26(33)22-15-8-16-32(22)27(34)25(30)23(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-7,9-14,22-23,25H,8,15-17,30H2,(H,31,33)/t22-,25?/m0/s1
InChIKeyXKTFBARBMJMPTK-XADRRFQNSA-N
XLogP4.76
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (CID 90663126) is (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is NC(C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1Cl)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is XKTFBARBMJMPTK-XADRRFQNSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2/c28-21-14-7-13-20(24(21)29)17-31-26(33)22-15-8-16-32(22)27(34)25(30)23(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-7,9-14,22-23,25H,8,15-17,30H2,(H,31,33)/t22-,25?/m0/s1.
What are the key properties of (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 496.44 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90663126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).