(2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide

C22H25Cl2N5O2 — CID 52932148

IUPAC(2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
SMILESC[C@@H](C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1cnc2[nH]ccc2c1)N(C)C
InChIInChI=1S/C22H25Cl2N5O2/c1-13(29(2)3)21(30)28-19(10-14-4-5-17(23)18(24)9-14)22(31)27-12-15-8-16-6-7-25-20(16)26-11-15/h4-9,11,13,19H,10,12H2,1-3H3,(H,25,26)(H,27,31)(H,28,30)/t13-,19-/m0/s1
InChIKeyBXJXILOVNWLLID-DJJJIMSYSA-N
MW462.38 g/mol
LogP3.16
Rot. Bonds8

About (2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide

(2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide (PubChem CID 52932148) has the molecular formula C22H25Cl2N5O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is (2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
PubChem CID52932148
Molecular FormulaC22H25Cl2N5O2
Molecular Weight462.38 g/mol
Exact Mass461.14
IUPAC Name(2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
SMILESC[C@@H](C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1cnc2[nH]ccc2c1)N(C)C
InChIInChI=1S/C22H25Cl2N5O2/c1-13(29(2)3)21(30)28-19(10-14-4-5-17(23)18(24)9-14)22(31)27-12-15-8-16-6-7-25-20(16)26-11-15/h4-9,11,13,19H,10,12H2,1-3H3,(H,25,26)(H,27,31)(H,28,30)/t13-,19-/m0/s1
InChIKeyBXJXILOVNWLLID-DJJJIMSYSA-N
XLogP3.16
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
The IUPAC name of (2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide (CID 52932148) is (2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide.
What is the SMILES notation for (2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
The canonical SMILES for (2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide is C[C@@H](C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1cnc2[nH]ccc2c1)N(C)C.
What is the InChIKey of (2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
The InChIKey is BXJXILOVNWLLID-DJJJIMSYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O2/c1-13(29(2)3)21(30)28-19(10-14-4-5-17(23)18(24)9-14)22(31)27-12-15-8-16-6-7-25-20(16)26-11-15/h4-9,11,13,19H,10,12H2,1-3H3,(H,25,26)(H,27,31)(H,28,30)/t13-,19-/m0/s1.
What are the key properties of (2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
(2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide has a molecular weight of 462.38 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide is sourced from PubChem (CID 52932148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).