N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-1-oxo-5-phenylpentan-2-yl]-2-amino-2-methylpropanamide

C29H39N5O3 — CID 70239163

IUPACN-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-1-oxo-5-phenylpentan-2-yl]-2-amino-2-methylpropanamide
SMILESCN1C(=O)[C@]2(Cc3ccccc3)CNCCC2N1C(=O)[C@@H](CCCc1ccccc1)NC(=O)C(C)(C)N
InChIInChI=1S/C29H39N5O3/c1-28(2,30)26(36)32-23(16-10-15-21-11-6-4-7-12-21)25(35)34-24-17-18-31-20-29(24,27(37)33(34)3)19-22-13-8-5-9-14-22/h4-9,11-14,23-24,31H,10,15-20,30H2,1-3H3,(H,32,36)/t23-,24?,29-/m1/s1
InChIKeyKTJWFWDNIXACNS-KCYCSPNPSA-N
MW505.66 g/mol
LogP2.04
Rot. Bonds9

About N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-1-oxo-5-phenylpentan-2-yl]-2-amino-2-methylpropanamide

N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-1-oxo-5-phenylpentan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 70239163) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-1-oxo-5-phenylpentan-2-yl]-2-amino-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-1-oxo-5-phenylpentan-2-yl]-2-amino-2-methylpropanamide
PubChem CID70239163
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC NameN-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-1-oxo-5-phenylpentan-2-yl]-2-amino-2-methylpropanamide
SMILESCN1C(=O)[C@]2(Cc3ccccc3)CNCCC2N1C(=O)[C@@H](CCCc1ccccc1)NC(=O)C(C)(C)N
InChIInChI=1S/C29H39N5O3/c1-28(2,30)26(36)32-23(16-10-15-21-11-6-4-7-12-21)25(35)34-24-17-18-31-20-29(24,27(37)33(34)3)19-22-13-8-5-9-14-22/h4-9,11-14,23-24,31H,10,15-20,30H2,1-3H3,(H,32,36)/t23-,24?,29-/m1/s1
InChIKeyKTJWFWDNIXACNS-KCYCSPNPSA-N
XLogP2.04
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-1-oxo-5-phenylpentan-2-yl]-2-amino-2-methylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

2-amino-2-methyl-N-[1-oxo-1-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)-5-phenylpentan-2-yl]propanamide
CID 23367874
2-amino-2-methyl-N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-2-yl)-1-oxo-5-phenylpentan-2-yl]propanamide
CID 154730623
N-[(2R)-1-[(3aS)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 59904427
2-amino-2-methyl-N-[1-oxo-5-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]pentan-2-yl]propanamide;hydrochloride
CID 21222234
ethyl 2-[(1S)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
CID 54424104
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-ethyl-5-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1-ylacetyl)pentanamide
CID 67839597
ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride
CID 70344355
ethyl 3-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate;hydrochloride
CID 45264542
2-amino-N-[1-[1-[2-(ethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-5-phenylpentan-2-yl]-2-methylpropanamide;hydrochloride
CID 23367839
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide
CID 54211118
ethyl 2-[(1R,5S)-8-[[2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]amino]-8-azabicyclo[3.2.1]octan-3-yl]benzoate
CID 101339412
2-[(2-amino-2-methylpropanoyl)amino]-5-(3-fluorophenyl)pentanoic acid
CID 155171209

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-1-oxo-5-phenylpentan-2-yl]-2-amino-2-methylpropanamide?
The IUPAC name of N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-1-oxo-5-phenylpentan-2-yl]-2-amino-2-methylpropanamide (CID 70239163) is N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-1-oxo-5-phenylpentan-2-yl]-2-amino-2-methylpropanamide.
What is the SMILES notation for N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-1-oxo-5-phenylpentan-2-yl]-2-amino-2-methylpropanamide?
The canonical SMILES for N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-1-oxo-5-phenylpentan-2-yl]-2-amino-2-methylpropanamide is CN1C(=O)[C@]2(Cc3ccccc3)CNCCC2N1C(=O)[C@@H](CCCc1ccccc1)NC(=O)C(C)(C)N.
What is the InChIKey of N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-1-oxo-5-phenylpentan-2-yl]-2-amino-2-methylpropanamide?
The InChIKey is KTJWFWDNIXACNS-KCYCSPNPSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-28(2,30)26(36)32-23(16-10-15-21-11-6-4-7-12-21)25(35)34-24-17-18-31-20-29(24,27(37)33(34)3)19-22-13-8-5-9-14-22/h4-9,11-14,23-24,31H,10,15-20,30H2,1-3H3,(H,32,36)/t23-,24?,29-/m1/s1.
What are the key properties of N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-1-oxo-5-phenylpentan-2-yl]-2-amino-2-methylpropanamide?
N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-1-oxo-5-phenylpentan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 505.66 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-1-oxo-5-phenylpentan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 70239163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).