(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

C40H48F4N6O4 — CID 130476170

IUPAC(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
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(N(C(=O)CNC(=O)[C@@H](N)CCCN)C3CCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C40H48F4N6O4/c1-24-14-17-27(22-31(24)40(42,43)44)48-37(52)30-11-7-21-49(39(54)35-25(2)8-5-12-32(35)41)36(30)26-15-18-29(19-16-26)50(28-9-3-4-10-28)34(51)23-47-38(53)33(46)13-6-20-45/h5,8,12,14-19,22,28,30,33,36H,3-4,6-7,9-11,13,20-21,23,45-46H2,1-2H3,(H,47,53)(H,48,52)/t30-,33-,36-/m0/s1
InChIKeyCKYWFEKAQWAQNB-DGKNVMSKSA-N
MW752.85 g/mol
LogP6.15
Rot. Bonds12

About (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

(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 (PubChem CID 130476170) has the molecular formula C40H48F4N6O4 and a molecular weight of 752.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130476170
Molecular FormulaC40H48F4N6O4
Molecular Weight752.85 g/mol
Exact Mass752.37
IUPAC Name(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
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(N(C(=O)CNC(=O)[C@@H](N)CCCN)C3CCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C40H48F4N6O4/c1-24-14-17-27(22-31(24)40(42,43)44)48-37(52)30-11-7-21-49(39(54)35-25(2)8-5-12-32(35)41)36(30)26-15-18-29(19-16-26)50(28-9-3-4-10-28)34(51)23-47-38(53)33(46)13-6-20-45/h5,8,12,14-19,22,28,30,33,36H,3-4,6-7,9-11,13,20-21,23,45-46H2,1-2H3,(H,47,53)(H,48,52)/t30-,33-,36-/m0/s1
InChIKeyCKYWFEKAQWAQNB-DGKNVMSKSA-N
XLogP6.15
TPSA150.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.85
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(N(C(=O)CNC(=O)[C@@H](N)CCCN)C3CCCC3)cc2)cc1C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is CKYWFEKAQWAQNB-DGKNVMSKSA-N. The full InChI is InChI=1S/C40H48F4N6O4/c1-24-14-17-27(22-31(24)40(42,43)44)48-37(52)30-11-7-21-49(39(54)35-25(2)8-5-12-32(35)41)36(30)26-15-18-29(19-16-26)50(28-9-3-4-10-28)34(51)23-47-38(53)33(46)13-6-20-45/h5,8,12,14-19,22,28,30,33,36H,3-4,6-7,9-11,13,20-21,23,45-46H2,1-2H3,(H,47,53)(H,48,52)/t30-,33-,36-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 752.85 g/mol, XLogP of 6.15, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130476170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).