1-[2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

C27H35N5O4 — CID 123941605

IUPAC1-[2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCC(NCCO)C(=O)NC(C(=O)N1c2ncccc2CC1C(=O)Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C27H35N5O4/c1-18(28-15-16-33)25(34)31-23(19-9-4-2-5-10-19)27(36)32-22(17-20-11-8-14-29-24(20)32)26(35)30-21-12-6-3-7-13-21/h3,6-8,11-14,18-19,22-23,28,33H,2,4-5,9-10,15-17H2,1H3,(H,30,35)(H,31,34)
InChIKeyOSCVFRDIOZZIEC-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.01
Rot. Bonds9

About 1-[2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

1-[2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 123941605) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-[2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name1-[2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID123941605
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name1-[2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCC(NCCO)C(=O)NC(C(=O)N1c2ncccc2CC1C(=O)Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C27H35N5O4/c1-18(28-15-16-33)25(34)31-23(19-9-4-2-5-10-19)27(36)32-22(17-20-11-8-14-29-24(20)32)26(35)30-21-12-6-3-7-13-21/h3,6-8,11-14,18-19,22-23,28,33H,2,4-5,9-10,15-17H2,1H3,(H,30,35)(H,31,34)
InChIKeyOSCVFRDIOZZIEC-UHFFFAOYSA-N
XLogP2.01
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 161140832
1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 126552908
[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate
CID 126503775
N-(2-fluoro-6-methylphenyl)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 126552805
1-[2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-N-phenylpyrrolidine-2-carboxamide
CID 91170695
4-[[2-cyclopentyl-2-[(2-phenylacetyl)amino]acetyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
CID 130275724
N-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 126552772
(2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 118400328
(4S)-5-oxo-4-[[(2S)-2-phenylpropanoyl]amino]-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
CID 118861883
2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;methane
CID 157370323
ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 131735271
1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide
CID 75300934

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 1-[2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (CID 123941605) is 1-[2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 1-[2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 1-[2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is CC(NCCO)C(=O)NC(C(=O)N1c2ncccc2CC1C(=O)Nc1ccccc1)C1CCCCC1.
What is the InChIKey of 1-[2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is OSCVFRDIOZZIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-18(28-15-16-33)25(34)31-23(19-9-4-2-5-10-19)27(36)32-22(17-20-11-8-14-29-24(20)32)26(35)30-21-12-6-3-7-13-21/h3,6-8,11-14,18-19,22-23,28,33H,2,4-5,9-10,15-17H2,1H3,(H,30,35)(H,31,34).
What are the key properties of 1-[2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
1-[2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 2.01, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 123941605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).