N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide

C31H46N6O3 — CID 77445345

IUPACN-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)c1cn2c(n1)CCCC2)C(C)(C)C
InChIInChI=1S/C31H46N6O3/c1-22(32-5)28(38)34-27(31(2,3)4)30(40)37-18-11-14-24(37)20-36(19-16-23-12-7-6-8-13-23)29(39)25-21-35-17-10-9-15-26(35)33-25/h6-8,12-13,21-22,24,27,32H,9-11,14-20H2,1-5H3,(H,34,38)
InChIKeySHARYBPJSYKATA-UHFFFAOYSA-N
MW550.75 g/mol
LogP3.03
Rot. Bonds10

About N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide

N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 77445345) has the molecular formula C31H46N6O3 and a molecular weight of 550.75 g/mol. Its IUPAC name is N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID77445345
Molecular FormulaC31H46N6O3
Molecular Weight550.75 g/mol
Exact Mass550.36
IUPAC NameN-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)c1cn2c(n1)CCCC2)C(C)(C)C
InChIInChI=1S/C31H46N6O3/c1-22(32-5)28(38)34-27(31(2,3)4)30(40)37-18-11-14-24(37)20-36(19-16-23-12-7-6-8-13-23)29(39)25-21-35-17-10-9-15-26(35)33-25/h6-8,12-13,21-22,24,27,32H,9-11,14-20H2,1-5H3,(H,34,38)
InChIKeySHARYBPJSYKATA-UHFFFAOYSA-N
XLogP3.03
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.75
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 157172300
4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 15947861
N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide
CID 53374581
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide
CID 53373863
(2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-methyl-N-(2-phenylethyl)propanamide
CID 58756396
N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide
CID 129044228
tert-butyl N-[1-[[1-[2-[2-[6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbonyl-[2-(4-fluorophenyl)ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 123805427
(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-ethylphenyl)-N-(2-phenylethyl)propanamide
CID 58756378
(2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157312623
(2S)-N-[(2S)-1-[(2S)-2-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 25074060
(2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-2-(methanesulfonamido)-3-phenyl-N-(2-phenylethyl)propanamide
CID 59423296
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 59423149

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide (CID 77445345) is N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)c1cn2c(n1)CCCC2)C(C)(C)C.
What is the InChIKey of N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is SHARYBPJSYKATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O3/c1-22(32-5)28(38)34-27(31(2,3)4)30(40)37-18-11-14-24(37)20-36(19-16-23-12-7-6-8-13-23)29(39)25-21-35-17-10-9-15-26(35)33-25/h6-8,12-13,21-22,24,27,32H,9-11,14-20H2,1-5H3,(H,34,38).
What are the key properties of N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide?
N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 550.75 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 77445345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).