(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide

C26H29N5O2 — CID 11797515

IUPAC(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESNc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C26H29N5O2/c27-22-14-13-18(16-29-22)17-30-25(32)21-12-7-15-31(21)26(33)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-14,16,21,23-24H,7,12,15,17,28H2,(H2,27,29)(H,30,32)/t21-,24+/m0/s1
InChIKeyOBSSMRFDAAAZQM-XUZZJYLKSA-N
MW443.55 g/mol
LogP2.43
Rot. Bonds7

About (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 11797515) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
PubChem CID11797515
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESNc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C26H29N5O2/c27-22-14-13-18(16-29-22)17-30-25(32)21-12-7-15-31(21)26(33)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-14,16,21,23-24H,7,12,15,17,28H2,(H2,27,29)(H,30,32)/t21-,24+/m0/s1
InChIKeyOBSSMRFDAAAZQM-XUZZJYLKSA-N
XLogP2.43
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 11797515) is (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide is Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is OBSSMRFDAAAZQM-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H29N5O2/c27-22-14-13-18(16-29-22)17-30-25(32)21-12-7-15-31(21)26(33)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-14,16,21,23-24H,7,12,15,17,28H2,(H2,27,29)(H,30,32)/t21-,24+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11797515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).