(2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide

C22H25ClN4O2 — CID 167572830

IUPAC(2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide
SMILESC[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)CCc1cnc2[nH]cc(Cl)c2c1
InChIInChI=1S/C22H25ClN4O2/c1-14(27-22(29)19(24)9-7-15-5-3-2-4-6-15)20(28)10-8-16-11-17-18(23)13-26-21(17)25-12-16/h2-6,11-14,19H,7-10,24H2,1H3,(H,25,26)(H,27,29)/t14-,19+/m0/s1
InChIKeyBZISNUPTECDCED-IFXJQAMLSA-N
MW412.92 g/mol
LogP3.18
Rot. Bonds9

About (2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide

(2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide (PubChem CID 167572830) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide
PubChem CID167572830
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name(2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide
SMILESC[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)CCc1cnc2[nH]cc(Cl)c2c1
InChIInChI=1S/C22H25ClN4O2/c1-14(27-22(29)19(24)9-7-15-5-3-2-4-6-15)20(28)10-8-16-11-17-18(23)13-26-21(17)25-12-16/h2-6,11-14,19H,7-10,24H2,1H3,(H,25,26)(H,27,29)/t14-,19+/m0/s1
InChIKeyBZISNUPTECDCED-IFXJQAMLSA-N
XLogP3.18
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-2-(2,2-dimethylpropylamino)-4-phenylbutanamide
CID 167580295
(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide
CID 167606021
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
(2R)-2-amino-N-[(2S)-5-[6-(aminomethyl)-3-pyridinyl]-3-oxopentan-2-yl]-4-phenylbutanamide;6-(aminomethyl)pyridine-3-carbonitrile;6-ethylpyridine-3-carbonitrile
CID 158101710
2-amino-4-phenyl-N-propan-2-ylbutanamide
CID 114924577
(2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
CID 156653759
(E,2R)-2-amino-N-[(2S)-5-(6-amino-3-pyridinyl)-3-oxopentan-2-yl]-5-phenylpent-4-enamide
CID 157173188
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid
CID 104984129
(2S)-2-amino-N-(4-hydroxybutan-2-yl)-4-phenylbutanamide
CID 104984748
(2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
CID 156653750
2-amino-N-[1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 175130652
(2S)-2-amino-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-phenylbutanamide
CID 106388377

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide (CID 167572830) is (2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide is C[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)CCc1cnc2[nH]cc(Cl)c2c1.
What is the InChIKey of (2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide?
The InChIKey is BZISNUPTECDCED-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-14(27-22(29)19(24)9-7-15-5-3-2-4-6-15)20(28)10-8-16-11-17-18(23)13-26-21(17)25-12-16/h2-6,11-14,19H,7-10,24H2,1H3,(H,25,26)(H,27,29)/t14-,19+/m0/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide?
(2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide has a molecular weight of 412.92 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 167572830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).