N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide

C26H24Cl2N4O3 — CID 67192790

IUPACN-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide
SMILESO=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1cnc2[nH]ccc2c1)C(O)Cc1ccccc1
InChIInChI=1S/C26H24Cl2N4O3/c27-20-7-6-17(11-21(20)28)12-22(32-26(35)23(33)13-16-4-2-1-3-5-16)25(34)31-15-18-10-19-8-9-29-24(19)30-14-18/h1-11,14,22-23,33H,12-13,15H2,(H,29,30)(H,31,34)(H,32,35)/t22-,23?/m0/s1
InChIKeyAXPFHXROUVOQKR-NQCNTLBGSA-N
MW511.41 g/mol
LogP3.82
Rot. Bonds9

About N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide

N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide (PubChem CID 67192790) has the molecular formula C26H24Cl2N4O3 and a molecular weight of 511.41 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide
PubChem CID67192790
Molecular FormulaC26H24Cl2N4O3
Molecular Weight511.41 g/mol
Exact Mass510.12
IUPAC NameN-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide
SMILESO=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1cnc2[nH]ccc2c1)C(O)Cc1ccccc1
InChIInChI=1S/C26H24Cl2N4O3/c27-20-7-6-17(11-21(20)28)12-22(32-26(35)23(33)13-16-4-2-1-3-5-16)25(34)31-15-18-10-19-8-9-29-24(19)30-14-18/h1-11,14,22-23,33H,12-13,15H2,(H,29,30)(H,31,34)(H,32,35)/t22-,23?/m0/s1
InChIKeyAXPFHXROUVOQKR-NQCNTLBGSA-N
XLogP3.82
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 52932148
(2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67195210
(2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride
CID 67197304
(2S)-3-(3-chlorophenyl)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 52932143
(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-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67195706
(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-[[(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)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanamide
CID 52919314

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide?
The IUPAC name of 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) is N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide?
The canonical SMILES for N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide is O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1cnc2[nH]ccc2c1)C(O)Cc1ccccc1.
What is the InChIKey of N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide?
The InChIKey is AXPFHXROUVOQKR-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H24Cl2N4O3/c27-20-7-6-17(11-21(20)28)12-22(32-26(35)23(33)13-16-4-2-1-3-5-16)25(34)31-15-18-10-19-8-9-29-24(19)30-14-18/h1-11,14,22-23,33H,12-13,15H2,(H,29,30)(H,31,34)(H,32,35)/t22-,23?/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide?
N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide has a molecular weight of 511.41 g/mol, XLogP of 3.82, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide is sourced from PubChem (CID 67192790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).