(2S)-3-(3-chlorophenyl)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide

C24H30ClN5O2 — CID 52932143

IUPAC(2S)-3-(3-chlorophenyl)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
SMILESCC(C)N(C)[C@@H](C)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCc1cnc2[nH]ccc2c1
InChIInChI=1S/C24H30ClN5O2/c1-15(2)30(4)16(3)23(31)29-21(12-17-6-5-7-20(25)11-17)24(32)28-14-18-10-19-8-9-26-22(19)27-13-18/h5-11,13,15-16,21H,12,14H2,1-4H3,(H,26,27)(H,28,32)(H,29,31)/t16-,21-/m0/s1
InChIKeyGZIVHCFORZSEIA-KKSFZXQISA-N
MW455.99 g/mol
LogP3.29
Rot. Bonds9

About (2S)-3-(3-chlorophenyl)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide

(2S)-3-(3-chlorophenyl)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide (PubChem CID 52932143) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is (2S)-3-(3-chlorophenyl)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-3-(3-chlorophenyl)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
PubChem CID52932143
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC Name(2S)-3-(3-chlorophenyl)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
SMILESCC(C)N(C)[C@@H](C)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCc1cnc2[nH]ccc2c1
InChIInChI=1S/C24H30ClN5O2/c1-15(2)30(4)16(3)23(31)29-21(12-17-6-5-7-20(25)11-17)24(32)28-14-18-10-19-8-9-26-22(19)27-13-18/h5-11,13,15-16,21H,12,14H2,1-4H3,(H,26,27)(H,28,32)(H,29,31)/t16-,21-/m0/s1
InChIKeyGZIVHCFORZSEIA-KKSFZXQISA-N
XLogP3.29
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67195003
(2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 52932148
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-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide
CID 67192790
(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
3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67192733
(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide
CID 87309804
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-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67195210
(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67195706

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chlorophenyl)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
The IUPAC name of (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) is (2S)-3-(3-chlorophenyl)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide.
What is the SMILES notation for (2S)-3-(3-chlorophenyl)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
The canonical SMILES for (2S)-3-(3-chlorophenyl)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide is CC(C)N(C)[C@@H](C)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCc1cnc2[nH]ccc2c1.
What is the InChIKey of (2S)-3-(3-chlorophenyl)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
The InChIKey is GZIVHCFORZSEIA-KKSFZXQISA-N. The full InChI is InChI=1S/C24H30ClN5O2/c1-15(2)30(4)16(3)23(31)29-21(12-17-6-5-7-20(25)11-17)24(32)28-14-18-10-19-8-9-26-22(19)27-13-18/h5-11,13,15-16,21H,12,14H2,1-4H3,(H,26,27)(H,28,32)(H,29,31)/t16-,21-/m0/s1.
What are the key properties of (2S)-3-(3-chlorophenyl)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
(2S)-3-(3-chlorophenyl)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide has a molecular weight of 455.99 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chlorophenyl)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide is sourced from PubChem (CID 52932143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).