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

C27H35ClN4O2 — CID 167580295

IUPAC(2R)-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-2-(2,2-dimethylpropylamino)-4-phenylbutanamide
SMILESC[C@H](NC(=O)[C@@H](CCc1ccccc1)NCC(C)(C)C)C(=O)CCc1cnc2[nH]cc(Cl)c2c1
InChIInChI=1S/C27H35ClN4O2/c1-18(24(33)13-11-20-14-21-22(28)16-30-25(21)29-15-20)32-26(34)23(31-17-27(2,3)4)12-10-19-8-6-5-7-9-19/h5-9,14-16,18,23,31H,10-13,17H2,1-4H3,(H,29,30)(H,32,34)/t18-,23+/m0/s1
InChIKeyCHANMODLQMPLFR-FDDCHVKYSA-N
MW483.06 g/mol
LogP4.86
Rot. Bonds11

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

(2R)-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-2-(2,2-dimethylpropylamino)-4-phenylbutanamide (PubChem CID 167580295) has the molecular formula C27H35ClN4O2 and a molecular weight of 483.06 g/mol. Its IUPAC name is (2R)-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-2-(2,2-dimethylpropylamino)-4-phenylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-2-(2,2-dimethylpropylamino)-4-phenylbutanamide
PubChem CID167580295
Molecular FormulaC27H35ClN4O2
Molecular Weight483.06 g/mol
Exact Mass482.24
IUPAC Name(2R)-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-2-(2,2-dimethylpropylamino)-4-phenylbutanamide
SMILESC[C@H](NC(=O)[C@@H](CCc1ccccc1)NCC(C)(C)C)C(=O)CCc1cnc2[nH]cc(Cl)c2c1
InChIInChI=1S/C27H35ClN4O2/c1-18(24(33)13-11-20-14-21-22(28)16-30-25(21)29-15-20)32-26(34)23(31-17-27(2,3)4)12-10-19-8-6-5-7-9-19/h5-9,14-16,18,23,31H,10-13,17H2,1-4H3,(H,29,30)(H,32,34)/t18-,23+/m0/s1
InChIKeyCHANMODLQMPLFR-FDDCHVKYSA-N
XLogP4.86
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.06
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide
CID 167572830
(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide
CID 90665968
N-[(2R)-1-[[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]benzamide
CID 167572833
(2R)-N-[(2S)-5-(4-aminofuro[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide
CID 167549377
(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide
CID 167674352
(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide
CID 167606021
ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 62879401
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
5,6-dichloro-N-[(2S)-4-phenylbutan-2-yl]pyridine-3-carboxamide
CID 7987043
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 87484460
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid
CID 103019335

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-2-(2,2-dimethylpropylamino)-4-phenylbutanamide?
The IUPAC name of (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) is (2R)-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-2-(2,2-dimethylpropylamino)-4-phenylbutanamide.
What is the SMILES notation for (2R)-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-2-(2,2-dimethylpropylamino)-4-phenylbutanamide?
The canonical SMILES for (2R)-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-2-(2,2-dimethylpropylamino)-4-phenylbutanamide is C[C@H](NC(=O)[C@@H](CCc1ccccc1)NCC(C)(C)C)C(=O)CCc1cnc2[nH]cc(Cl)c2c1.
What is the InChIKey of (2R)-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-2-(2,2-dimethylpropylamino)-4-phenylbutanamide?
The InChIKey is CHANMODLQMPLFR-FDDCHVKYSA-N. The full InChI is InChI=1S/C27H35ClN4O2/c1-18(24(33)13-11-20-14-21-22(28)16-30-25(21)29-15-20)32-26(34)23(31-17-27(2,3)4)12-10-19-8-6-5-7-9-19/h5-9,14-16,18,23,31H,10-13,17H2,1-4H3,(H,29,30)(H,32,34)/t18-,23+/m0/s1.
What are the key properties of (2R)-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-2-(2,2-dimethylpropylamino)-4-phenylbutanamide?
(2R)-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-2-(2,2-dimethylpropylamino)-4-phenylbutanamide has a molecular weight of 483.06 g/mol, XLogP of 4.86, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-2-(2,2-dimethylpropylamino)-4-phenylbutanamide is sourced from PubChem (CID 167580295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).