[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate

C43H53F4N5O5 — CID 130476160

IUPAC[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C43H53F4N5O5/c1-24(2)36(48)40(54)51-37(25(3)4)42(56)57-23-28-17-20-31(22-33(28)43(45,46)47)50-39(53)32-13-9-21-52(41(55)35-26(5)10-8-14-34(35)44)38(32)27-15-18-30(19-16-27)49-29-11-6-7-12-29/h8,10,14-20,22,24-25,29,32,36-38,49H,6-7,9,11-13,21,23,48H2,1-5H3,(H,50,53)(H,51,54)/t32-,36-,37-,38-/m0/s1
InChIKeyKVASQADBDKXEPW-KBJONWADSA-N
MW795.92 g/mol
LogP7.91
Rot. Bonds13

About [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate

[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 130476160) has the molecular formula C43H53F4N5O5 and a molecular weight of 795.92 g/mol. Its IUPAC name is [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID130476160
Molecular FormulaC43H53F4N5O5
Molecular Weight795.92 g/mol
Exact Mass795.40
IUPAC Name[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C43H53F4N5O5/c1-24(2)36(48)40(54)51-37(25(3)4)42(56)57-23-28-17-20-31(22-33(28)43(45,46)47)50-39(53)32-13-9-21-52(41(55)35-26(5)10-8-14-34(35)44)38(32)27-15-18-30(19-16-27)49-29-11-6-7-12-29/h8,10,14-20,22,24-25,29,32,36-38,49H,6-7,9,11-13,21,23,48H2,1-5H3,(H,50,53)(H,51,54)/t32-,36-,37-,38-/m0/s1
InChIKeyKVASQADBDKXEPW-KBJONWADSA-N
XLogP7.91
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.92
LogP ≤ 57.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

Ethyl 4-(3-{[4-(ethoxycarbonyl)phenyl]amino}-5-(4-fluorophenyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-YL)benzoate
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CID 155099036
2-(diethylamino)ethyl 4-({N-[(1-oxoisoquinolin-2(1H)-yl)acetyl]-beta-alanyl}amino)benzoate
CID 3237368
ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoyl]piperazin-1-yl]benzoate
CID 127033700
[4-[(2R)-2-[benzyl(methyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
CID 57390874
[4-[(2R)-2-[methyl(2-phenylethyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
CID 57393403
[4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
CID 57399333
[4-[(2R)-2-(benzylcarbamoyl)-6-oxopiperazin-1-yl]phenyl]methyl benzoate
CID 57400329
[4-[(2R)-2-[methyl(3-phenylpropyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
CID 57403810
(2R,3S,4aR,7aS)-2-(4-(cyclopentylamino)phenyl)-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-(trifluoromethyl)phenyl)octahydrofuro[3,4-b]pyridine-3-carboxamide
CID 168071737
cis-2-(4-(cyclopentylamino)phenyl)-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-(trifluoromethyl)phenyl)octahydrofuro[3,4-b]pyridine-3-carboxamide
CID 171362479
2-[2-[[(1S)-1-[[(1S)-1-[2-[3-[(2-ethoxy-2-oxo-ethyl)amino]phenyl]ethylcarbamoyl]-3,3-difluoro-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]phenyl]benzoic acid
CID 507723

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate (CID 130476160) is [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate is Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1.
What is the InChIKey of [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is KVASQADBDKXEPW-KBJONWADSA-N. The full InChI is InChI=1S/C43H53F4N5O5/c1-24(2)36(48)40(54)51-37(25(3)4)42(56)57-23-28-17-20-31(22-33(28)43(45,46)47)50-39(53)32-13-9-21-52(41(55)35-26(5)10-8-14-34(35)44)38(32)27-15-18-30(19-16-27)49-29-11-6-7-12-29/h8,10,14-20,22,24-25,29,32,36-38,49H,6-7,9,11-13,21,23,48H2,1-5H3,(H,50,53)(H,51,54)/t32-,36-,37-,38-/m0/s1.
What are the key properties of [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?
[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 795.92 g/mol, XLogP of 7.91, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 130476160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).