(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide

C27H28N4O3 — CID 67195706

IUPAC(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
SMILESCc1ccc(C[C@H](NC(=O)CCc2ccccc2O)C(=O)NCc2cnc3[nH]ccc3c2)cc1
InChIInChI=1S/C27H28N4O3/c1-18-6-8-19(9-7-18)15-23(31-25(33)11-10-21-4-2-3-5-24(21)32)27(34)30-17-20-14-22-12-13-28-26(22)29-16-20/h2-9,12-14,16,23,32H,10-11,15,17H2,1H3,(H,28,29)(H,30,34)(H,31,33)/t23-/m0/s1
InChIKeyAKQVPRCTAISHLV-QHCPKHFHSA-N
MW456.55 g/mol
LogP3.55
Rot. Bonds9

About (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide

(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide (PubChem CID 67195706) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
PubChem CID67195706
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
SMILESCc1ccc(C[C@H](NC(=O)CCc2ccccc2O)C(=O)NCc2cnc3[nH]ccc3c2)cc1
InChIInChI=1S/C27H28N4O3/c1-18-6-8-19(9-7-18)15-23(31-25(33)11-10-21-4-2-3-5-24(21)32)27(34)30-17-20-14-22-12-13-28-26(22)29-16-20/h2-9,12-14,16,23,32H,10-11,15,17H2,1H3,(H,28,29)(H,30,34)(H,31,33)/t23-/m0/s1
InChIKeyAKQVPRCTAISHLV-QHCPKHFHSA-N
XLogP3.55
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide
CID 67192790
N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide
CID 67196825
N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide
CID 67194160
(2S)-2-(dimethylamino)-N-[(2S)-3-naphthalen-1-yl-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-3-phenylpropanamide
CID 52931695
(2S)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-3-naphthalen-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 52931860
(2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 52932148
3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67192733
(2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67195003
3-(3,4-difluorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 75964306
(2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67195210
N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide
CID 67192846
2-amino-3-(3,4-difluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67192533

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide (CID 67195706) is (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide is Cc1ccc(C[C@H](NC(=O)CCc2ccccc2O)C(=O)NCc2cnc3[nH]ccc3c2)cc1.
What is the InChIKey of (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
The InChIKey is AKQVPRCTAISHLV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-18-6-8-19(9-7-18)15-23(31-25(33)11-10-21-4-2-3-5-24(21)32)27(34)30-17-20-14-22-12-13-28-26(22)29-16-20/h2-9,12-14,16,23,32H,10-11,15,17H2,1H3,(H,28,29)(H,30,34)(H,31,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide has a molecular weight of 456.55 g/mol, XLogP of 3.55, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide is sourced from PubChem (CID 67195706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).