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

C27H28BrN3O2 — CID 90663112

IUPAC(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3-bromophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNC(C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Br)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28BrN3O2/c28-22-14-7-9-19(17-22)18-30-26(32)23-15-8-16-31(23)27(33)25(29)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-7,9-14,17,23-25H,8,15-16,18,29H2,(H,30,32)/t23-,25?/m0/s1
InChIKeyPDRJRTUFUBDVDK-LFQPHHBNSA-N
MW506.44 g/mol
LogP4.22
Rot. Bonds7

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

(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3-bromophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 90663112) has the molecular formula C27H28BrN3O2 and a molecular weight of 506.44 g/mol. Its IUPAC name is (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3-bromophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3-bromophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID90663112
Molecular FormulaC27H28BrN3O2
Molecular Weight506.44 g/mol
Exact Mass505.14
IUPAC Name(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3-bromophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNC(C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Br)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28BrN3O2/c28-22-14-7-9-19(17-22)18-30-26(32)23-15-8-16-31(23)27(33)25(29)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-7,9-14,17,23-25H,8,15-16,18,29H2,(H,30,32)/t23-,25?/m0/s1
InChIKeyPDRJRTUFUBDVDK-LFQPHHBNSA-N
XLogP4.22
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 54.22
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-[(3-bromophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3-bromophenyl)methyl]pyrrolidine-2-carboxamide (CID 90663112) is (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3-bromophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3-bromophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3-bromophenyl)methyl]pyrrolidine-2-carboxamide is NC(C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Br)c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3-bromophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is PDRJRTUFUBDVDK-LFQPHHBNSA-N. The full InChI is InChI=1S/C27H28BrN3O2/c28-22-14-7-9-19(17-22)18-30-26(32)23-15-8-16-31(23)27(33)25(29)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-7,9-14,17,23-25H,8,15-16,18,29H2,(H,30,32)/t23-,25?/m0/s1.
What are the key properties of (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3-bromophenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3-bromophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 506.44 g/mol, XLogP of 4.22, 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-[(3-bromophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90663112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).