N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinoline-1-carboxamide

C28H33FN4O3 — CID 143855762

IUPACN-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinoline-1-carboxamide
SMILESCC(C)(C)C(NC(=O)C1=NC(Cc2ccc(F)cc2)Cc2ccccc21)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C28H33FN4O3/c1-28(2,3)24(27(36)33-14-6-9-22(33)25(30)34)32-26(35)23-21-8-5-4-7-18(21)16-20(31-23)15-17-10-12-19(29)13-11-17/h4-5,7-8,10-13,20,22,24H,6,9,14-16H2,1-3H3,(H2,30,34)(H,32,35)/t20?,22-,24?/m0/s1
InChIKeyYXXXFDHTHHONQK-HMXGKDEJSA-N
MW492.60 g/mol
LogP2.79
Rot. Bonds6

About N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinoline-1-carboxamide

N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinoline-1-carboxamide (PubChem CID 143855762) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinoline-1-carboxamide
PubChem CID143855762
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC NameN-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinoline-1-carboxamide
SMILESCC(C)(C)C(NC(=O)C1=NC(Cc2ccc(F)cc2)Cc2ccccc21)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C28H33FN4O3/c1-28(2,3)24(27(36)33-14-6-9-22(33)25(30)34)32-26(35)23-21-8-5-4-7-18(21)16-20(31-23)15-17-10-12-19(29)13-11-17/h4-5,7-8,10-13,20,22,24H,6,9,14-16H2,1-3H3,(H2,30,34)(H,32,35)/t20?,22-,24?/m0/s1
InChIKeyYXXXFDHTHHONQK-HMXGKDEJSA-N
XLogP2.79
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Butoxycarbonylpyrrolidine derivative, 15a
CID 25218682
(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-fluoronaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 146257170
(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
CID 146257204
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
CID 57522925
(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
CID 162662093
(2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
CID 162671004
US12098216, Example 35
CID 172643570
(2S)-N-[1-amino-3-(3-tert-butyl-4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanamide
CID 9935655
(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide
CID 15947344
(2S)-1-methyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 54532459
2,2-bis(4-fluorophenyl)-N-(4-methyl-2-pyrrolidin-1-ylpentyl)propanamide
CID 57196566
N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis[2-(3-fluorophenyl)ethyl]decanediamide
CID 68028673

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinoline-1-carboxamide (CID 143855762) is N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinoline-1-carboxamide is CC(C)(C)C(NC(=O)C1=NC(Cc2ccc(F)cc2)Cc2ccccc21)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is YXXXFDHTHHONQK-HMXGKDEJSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-28(2,3)24(27(36)33-14-6-9-22(33)25(30)34)32-26(35)23-21-8-5-4-7-18(21)16-20(31-23)15-17-10-12-19(29)13-11-17/h4-5,7-8,10-13,20,22,24H,6,9,14-16H2,1-3H3,(H2,30,34)(H,32,35)/t20?,22-,24?/m0/s1.
What are the key properties of N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinoline-1-carboxamide?
N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 143855762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).