[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl N-cyclopentyl-N-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate

C40H48F4N4O6 — CID 131976867

IUPAC[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl N-cyclopentyl-N-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(N(C(=O)OCOC(O)[C@@H](N)C(C)C)C3CCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C40H48F4N4O6/c1-23(2)34(45)38(51)53-22-54-39(52)48(28-10-5-6-11-28)29-18-15-26(16-19-29)35-30(36(49)46-27-17-14-24(3)31(21-27)40(42,43)44)12-8-20-47(35)37(50)33-25(4)9-7-13-32(33)41/h7,9,13-19,21,23,28,30,34-35,38,51H,5-6,8,10-12,20,22,45H2,1-4H3,(H,46,49)/t30-,34-,35-,38?/m0/s1
InChIKeyGAOJABWKCLRMSR-BYIKEPFPSA-N
MW756.84 g/mol
LogP7.85
Rot. Bonds11

About [(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl N-cyclopentyl-N-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate

[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl N-cyclopentyl-N-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate (PubChem CID 131976867) has the molecular formula C40H48F4N4O6 and a molecular weight of 756.84 g/mol. Its IUPAC name is [(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl N-cyclopentyl-N-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl N-cyclopentyl-N-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate
PubChem CID131976867
Molecular FormulaC40H48F4N4O6
Molecular Weight756.84 g/mol
Exact Mass756.35
IUPAC Name[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl N-cyclopentyl-N-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(N(C(=O)OCOC(O)[C@@H](N)C(C)C)C3CCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C40H48F4N4O6/c1-23(2)34(45)38(51)53-22-54-39(52)48(28-10-5-6-11-28)29-18-15-26(16-19-29)35-30(36(49)46-27-17-14-24(3)31(21-27)40(42,43)44)12-8-20-47(35)37(50)33-25(4)9-7-13-32(33)41/h7,9,13-19,21,23,28,30,34-35,38,51H,5-6,8,10-12,20,22,45H2,1-4H3,(H,46,49)/t30-,34-,35-,38?/m0/s1
InChIKeyGAOJABWKCLRMSR-BYIKEPFPSA-N
XLogP7.85
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.84
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-[4-[cyclopentyl-[2-[[(2S)-2,5-diaminopentanoyl]amino]acetyl]amino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 130476170
(2R,3S)-2-[4-[[2-[[(2S)-2,5-bis(chloroamino)pentanoyl]amino]acetyl]-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 131976865
cyclopentyl-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-oxoazanium
CID 156738073
2-chloroacetyl chloride;(2R,3S)-2-[4-[(2-chloroacetyl)-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-2-[4-[cyclopentyl-[2-(dimethylamino)acetyl]amino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;methane;N-methylmethanamine
CID 159407852
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 70826704
(2R,3S)-2-(4-aminophenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[(3,3,4,4-tetradeuteriocyclopentyl)amino]phenyl]piperidine-3-carboxamide
CID 159211116
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 46830716
[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate
CID 157177457
4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid
CID 161475848
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 59376161
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 138609002
(2R)-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]piperidine-3-carboxamide
CID 130231865

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl N-cyclopentyl-N-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate?
The IUPAC name of [(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl N-cyclopentyl-N-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate (CID 131976867) is [(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl N-cyclopentyl-N-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate.
What is the SMILES notation for [(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl N-cyclopentyl-N-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate?
The canonical SMILES for [(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl N-cyclopentyl-N-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate is Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(N(C(=O)OCOC(O)[C@@H](N)C(C)C)C3CCCC3)cc2)cc1C(F)(F)F.
What is the InChIKey of [(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl N-cyclopentyl-N-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate?
The InChIKey is GAOJABWKCLRMSR-BYIKEPFPSA-N. The full InChI is InChI=1S/C40H48F4N4O6/c1-23(2)34(45)38(51)53-22-54-39(52)48(28-10-5-6-11-28)29-18-15-26(16-19-29)35-30(36(49)46-27-17-14-24(3)31(21-27)40(42,43)44)12-8-20-47(35)37(50)33-25(4)9-7-13-32(33)41/h7,9,13-19,21,23,28,30,34-35,38,51H,5-6,8,10-12,20,22,45H2,1-4H3,(H,46,49)/t30-,34-,35-,38?/m0/s1.
What are the key properties of [(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl N-cyclopentyl-N-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate?
[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl N-cyclopentyl-N-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate has a molecular weight of 756.84 g/mol, XLogP of 7.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl N-cyclopentyl-N-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate is sourced from PubChem (CID 131976867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).