(2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide

C28H34N6O3 — CID 139559130

IUPAC(2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc2cc(NC(=O)C(CCc3ccccc3)NC(=O)[C@@H]3C[C@@H](NC(=O)CN)CN3)cnc2cc1C
InChIInChI=1S/C28H34N6O3/c1-17-10-20-12-21(15-30-24(20)11-18(17)2)33-27(36)23(9-8-19-6-4-3-5-7-19)34-28(37)25-13-22(16-31-25)32-26(35)14-29/h3-7,10-12,15,22-23,25,31H,8-9,13-14,16,29H2,1-2H3,(H,32,35)(H,33,36)(H,34,37)/t22-,23?,25+/m1/s1
InChIKeyBDWNYAVPFKHNMX-XOTJBQCQSA-N
MW502.62 g/mol
LogP1.71
Rot. Bonds9

About (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 139559130) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID139559130
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name(2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc2cc(NC(=O)C(CCc3ccccc3)NC(=O)[C@@H]3C[C@@H](NC(=O)CN)CN3)cnc2cc1C
InChIInChI=1S/C28H34N6O3/c1-17-10-20-12-21(15-30-24(20)11-18(17)2)33-27(36)23(9-8-19-6-4-3-5-7-19)34-28(37)25-13-22(16-31-25)32-26(35)14-29/h3-7,10-12,15,22-23,25,31H,8-9,13-14,16,29H2,1-2H3,(H,32,35)(H,33,36)(H,34,37)/t22-,23?,25+/m1/s1
InChIKeyBDWNYAVPFKHNMX-XOTJBQCQSA-N
XLogP1.71
TPSA138.24 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

CID 54746
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CID 6918245
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CID 9821951
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CID 44263384
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CID 5326914
CID 5326914
CID 11700730
CID 11700730
CID 16478638
CID 16478638
CID 25023792
CID 25023792
CID 59563759
CID 59563759
CID 68209992
CID 68209992
CID 71528204
CID 71528204
CID 71528205
CID 71528205

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide (CID 139559130) is (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide is Cc1cc2cc(NC(=O)C(CCc3ccccc3)NC(=O)[C@@H]3C[C@@H](NC(=O)CN)CN3)cnc2cc1C.
What is the InChIKey of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is BDWNYAVPFKHNMX-XOTJBQCQSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-17-10-20-12-21(15-30-24(20)11-18(17)2)33-27(36)23(9-8-19-6-4-3-5-7-19)34-28(37)25-13-22(16-31-25)32-26(35)14-29/h3-7,10-12,15,22-23,25,31H,8-9,13-14,16,29H2,1-2H3,(H,32,35)(H,33,36)(H,34,37)/t22-,23?,25+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 1.71, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139559130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).