N-[[1-[2-(2-aminobutanoylamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide

C33H46N6O3 — CID 123843864

IUPACN-[[1-[2-(2-aminobutanoylamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide
SMILESCCC(N)C(=O)NC(C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)C1CN2C=CC=CC2=N1)C1CCCCC1
InChIInChI=1S/C33H46N6O3/c1-2-27(34)31(40)36-30(25-14-7-4-8-15-25)33(42)39-20-11-16-26(39)22-38(21-18-24-12-5-3-6-13-24)32(41)28-23-37-19-10-9-17-29(37)35-28/h3,5-6,9-10,12-13,17,19,25-28,30H,2,4,7-8,11,14-16,18,20-23,34H2,1H3,(H,36,40)
InChIKeySSPAEZNGAMQELR-UHFFFAOYSA-N
MW574.77 g/mol
LogP3.02
Rot. Bonds11

About N-[[1-[2-(2-aminobutanoylamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide

N-[[1-[2-(2-aminobutanoylamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 123843864) has the molecular formula C33H46N6O3 and a molecular weight of 574.77 g/mol. Its IUPAC name is N-[[1-[2-(2-aminobutanoylamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(2-aminobutanoylamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID123843864
Molecular FormulaC33H46N6O3
Molecular Weight574.77 g/mol
Exact Mass574.36
IUPAC NameN-[[1-[2-(2-aminobutanoylamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide
SMILESCCC(N)C(=O)NC(C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)C1CN2C=CC=CC2=N1)C1CCCCC1
InChIInChI=1S/C33H46N6O3/c1-2-27(34)31(40)36-30(25-14-7-4-8-15-25)33(42)39-20-11-16-26(39)22-38(21-18-24-12-5-3-6-13-24)32(41)28-23-37-19-10-9-17-29(37)35-28/h3,5-6,9-10,12-13,17,19,25-28,30H,2,4,7-8,11,14-16,18,20-23,34H2,1H3,(H,36,40)
InChIKeySSPAEZNGAMQELR-UHFFFAOYSA-N
XLogP3.02
TPSA111.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.77
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[1-[2-(2-aminobutanoylamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide
CID 15948559
N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-[4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]phenyl]phenyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 88927066
N-[[1-(2-cyclohexyl-2-formamidoacetyl)pyrrolidin-2-yl]methyl]-2-(methylamino)-N-(2-phenylethyl)acetamide;N-methylethanamine
CID 143916555
(2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide
CID 143447742
N-[2-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
CID 44609787
6-N-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-2-N-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide
CID 58341106
N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 53373861
N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
CID 148822387
(3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
CID 15948569
N-[[(2S)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclopropyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 58341073
(2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide
CID 58756377
(2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 11648369

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2-aminobutanoylamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[[1-[2-(2-aminobutanoylamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide (CID 123843864) is N-[[1-[2-(2-aminobutanoylamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[[1-[2-(2-aminobutanoylamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[[1-[2-(2-aminobutanoylamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide is CCC(N)C(=O)NC(C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)C1CN2C=CC=CC2=N1)C1CCCCC1.
What is the InChIKey of N-[[1-[2-(2-aminobutanoylamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is SSPAEZNGAMQELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O3/c1-2-27(34)31(40)36-30(25-14-7-4-8-15-25)33(42)39-20-11-16-26(39)22-38(21-18-24-12-5-3-6-13-24)32(41)28-23-37-19-10-9-17-29(37)35-28/h3,5-6,9-10,12-13,17,19,25-28,30H,2,4,7-8,11,14-16,18,20-23,34H2,1H3,(H,36,40).
What are the key properties of N-[[1-[2-(2-aminobutanoylamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide?
N-[[1-[2-(2-aminobutanoylamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 574.77 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2-aminobutanoylamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 123843864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).