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

C40H47F4N5O5 — CID 130476151

IUPAC[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)[C@@H](NC(=O)CN)C(C)C)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C40H47F4N5O5/c1-23(2)35(48-33(50)21-45)39(53)54-22-26-15-18-29(20-31(26)40(42,43)44)47-37(51)30-11-7-19-49(38(52)34-24(3)8-6-12-32(34)41)36(30)25-13-16-28(17-14-25)46-27-9-4-5-10-27/h6,8,12-18,20,23,27,30,35-36,46H,4-5,7,9-11,19,21-22,45H2,1-3H3,(H,47,51)(H,48,50)/t30-,35-,36-/m0/s1
InChIKeyWPMKPUOMZFJLKY-IRJOAOCJSA-N
MW753.84 g/mol
LogP6.88
Rot. Bonds12

About [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[(2-aminoacetyl)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-[(2-aminoacetyl)amino]-3-methylbutanoate (PubChem CID 130476151) has the molecular formula C40H47F4N5O5 and a molecular weight of 753.84 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-[(2-aminoacetyl)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-[(2-aminoacetyl)amino]-3-methylbutanoate
PubChem CID130476151
Molecular FormulaC40H47F4N5O5
Molecular Weight753.84 g/mol
Exact Mass753.35
IUPAC Name[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)[C@@H](NC(=O)CN)C(C)C)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C40H47F4N5O5/c1-23(2)35(48-33(50)21-45)39(53)54-22-26-15-18-29(20-31(26)40(42,43)44)47-37(51)30-11-7-19-49(38(52)34-24(3)8-6-12-32(34)41)36(30)25-13-16-28(17-14-25)46-27-9-4-5-10-27/h6,8,12-18,20,23,27,30,35-36,46H,4-5,7,9-11,19,21-22,45H2,1-3H3,(H,47,51)(H,48,50)/t30-,35-,36-/m0/s1
InChIKeyWPMKPUOMZFJLKY-IRJOAOCJSA-N
XLogP6.88
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.84
LogP ≤ 56.88
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-[(2-aminoacetyl)amino]-3-methylbutanoate with MolForge

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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-[(2-aminoacetyl)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-[(2-aminoacetyl)amino]-3-methylbutanoate (CID 130476151) is [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[(2-aminoacetyl)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-[(2-aminoacetyl)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-[(2-aminoacetyl)amino]-3-methylbutanoate is Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)[C@@H](NC(=O)CN)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-[(2-aminoacetyl)amino]-3-methylbutanoate?
The InChIKey is WPMKPUOMZFJLKY-IRJOAOCJSA-N. The full InChI is InChI=1S/C40H47F4N5O5/c1-23(2)35(48-33(50)21-45)39(53)54-22-26-15-18-29(20-31(26)40(42,43)44)47-37(51)30-11-7-19-49(38(52)34-24(3)8-6-12-32(34)41)36(30)25-13-16-28(17-14-25)46-27-9-4-5-10-27/h6,8,12-18,20,23,27,30,35-36,46H,4-5,7,9-11,19,21-22,45H2,1-3H3,(H,47,51)(H,48,50)/t30-,35-,36-/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-[(2-aminoacetyl)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-[(2-aminoacetyl)amino]-3-methylbutanoate has a molecular weight of 753.84 g/mol, XLogP of 6.88, 12 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-[(2-aminoacetyl)amino]-3-methylbutanoate is sourced from PubChem (CID 130476151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).