N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide

C27H33FN4O3 — CID 69195734

IUPACN-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC#N)CN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C27H33FN4O3/c1-27(2,3)16-23(31-25(33)19-6-5-7-22(15-19)35-4)26(34)30-21(10-12-29)17-32-13-11-18-14-20(28)8-9-24(18)32/h5-9,14-15,21,23H,10-11,13,16-17H2,1-4H3,(H,30,34)(H,31,33)/t21-,23-/m0/s1
InChIKeyABQXUUJNSVMOIU-GMAHTHKFSA-N
MW480.58 g/mol
LogP3.83
Rot. Bonds9

About N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide

N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide (PubChem CID 69195734) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide
PubChem CID69195734
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC NameN-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC#N)CN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C27H33FN4O3/c1-27(2,3)16-23(31-25(33)19-6-5-7-22(15-19)35-4)26(34)30-21(10-12-29)17-32-13-11-18-14-20(28)8-9-24(18)32/h5-9,14-15,21,23H,10-11,13,16-17H2,1-4H3,(H,30,34)(H,31,33)/t21-,23-/m0/s1
InChIKeyABQXUUJNSVMOIU-GMAHTHKFSA-N
XLogP3.83
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate
CID 69196088
N-[(2S)-3-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide
CID 69195896
(3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
CID 69194247
(3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
CID 69195006
N-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
CID 69194005
(2S)-2-amino-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]-4,4-dimethylpentanamide
CID 86596746
3-methoxy-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]benzamide
CID 94198349
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide
CID 3624480
N-[(R)-cyano-(4-fluorophenyl)methyl]-3-methoxybenzamide
CID 9246130
N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide
CID 6723842
N-[(2S)-3-(3-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 69194065
N-[1-(2,4-difluorophenyl)ethyl]-3-methoxybenzamide
CID 42907068

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide (CID 69195734) is N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC#N)CN2CCc3cc(F)ccc32)c1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide?
The InChIKey is ABQXUUJNSVMOIU-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-27(2,3)16-23(31-25(33)19-6-5-7-22(15-19)35-4)26(34)30-21(10-12-29)17-32-13-11-18-14-20(28)8-9-24(18)32/h5-9,14-15,21,23H,10-11,13,16-17H2,1-4H3,(H,30,34)(H,31,33)/t21-,23-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide?
N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide has a molecular weight of 480.58 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 69195734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).