(2R,4S)-N-[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-2-carboxamide

C28H32N6O2 — CID 172549740

IUPAC(2R,4S)-N-[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1C[C@H](Cc2ccc(-c3cccnc3)cc2)CN1)C(=O)NC1CCc2nc(N)ccc21
InChIInChI=1S/C28H32N6O2/c1-17(27(35)34-24-10-9-23-22(24)8-11-26(29)33-23)32-28(36)25-14-19(15-31-25)13-18-4-6-20(7-5-18)21-3-2-12-30-16-21/h2-8,11-12,16-17,19,24-25,31H,9-10,13-15H2,1H3,(H2,29,33)(H,32,36)(H,34,35)/t17-,19-,24?,25+/m0/s1
InChIKeyVLMRIGRHHXFZAH-NMDYHHOBSA-N
MW484.60 g/mol
LogP2.55
Rot. Bonds7

About (2R,4S)-N-[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2R,4S)-N-[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 172549740) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is (2R,4S)-N-[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID172549740
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name(2R,4S)-N-[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1C[C@H](Cc2ccc(-c3cccnc3)cc2)CN1)C(=O)NC1CCc2nc(N)ccc21
InChIInChI=1S/C28H32N6O2/c1-17(27(35)34-24-10-9-23-22(24)8-11-26(29)33-23)32-28(36)25-14-19(15-31-25)13-18-4-6-20(7-5-18)21-3-2-12-30-16-21/h2-8,11-12,16-17,19,24-25,31H,9-10,13-15H2,1H3,(H2,29,33)(H,32,36)(H,34,35)/t17-,19-,24?,25+/m0/s1
InChIKeyVLMRIGRHHXFZAH-NMDYHHOBSA-N
XLogP2.55
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,4S)-N-[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 172549740) is (2R,4S)-N-[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@H]1C[C@H](Cc2ccc(-c3cccnc3)cc2)CN1)C(=O)NC1CCc2nc(N)ccc21.
What is the InChIKey of (2R,4S)-N-[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is VLMRIGRHHXFZAH-NMDYHHOBSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-17(27(35)34-24-10-9-23-22(24)8-11-26(29)33-23)32-28(36)25-14-19(15-31-25)13-18-4-6-20(7-5-18)21-3-2-12-30-16-21/h2-8,11-12,16-17,19,24-25,31H,9-10,13-15H2,1H3,(H2,29,33)(H,32,36)(H,34,35)/t17-,19-,24?,25+/m0/s1.
What are the key properties of (2R,4S)-N-[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2R,4S)-N-[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 2.55, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172549740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).