(2R)-N-[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

C35H40F3N5O6 — CID 175710897

IUPAC(2R)-N-[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H]2CCCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C33H39N5O4.C2HF3O2/c1-20-13-14-24(19-27(20)31(40)36-21(2)25-11-7-9-22-8-3-4-10-26(22)25)37-33(42)29(18-23-15-17-35-30(23)39)38-32(41)28-12-5-6-16-34-28;3-2(4,5)1(6)7/h3-4,7-11,13-14,19,21,23,28-29,34H,5-6,12,15-18H2,1-2H3,(H,35,39)(H,36,40)(H,37,42)(H,38,41);(H,6,7)/t21-,23+,28-,29+;/m1./s1
InChIKeyXNGVEAVSLRPVQR-ACSHUWTGSA-N
MW683.73 g/mol
LogP4.36
Rot. Bonds9

About (2R)-N-[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2R)-N-[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175710897) has the molecular formula C35H40F3N5O6 and a molecular weight of 683.73 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175710897
Molecular FormulaC35H40F3N5O6
Molecular Weight683.73 g/mol
Exact Mass683.29
IUPAC Name(2R)-N-[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H]2CCCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C33H39N5O4.C2HF3O2/c1-20-13-14-24(19-27(20)31(40)36-21(2)25-11-7-9-22-8-3-4-10-26(22)25)37-33(42)29(18-23-15-17-35-30(23)39)38-32(41)28-12-5-6-16-34-28;3-2(4,5)1(6)7/h3-4,7-11,13-14,19,21,23,28-29,34H,5-6,12,15-18H2,1-2H3,(H,35,39)(H,36,40)(H,37,42)(H,38,41);(H,6,7)/t21-,23+,28-,29+;/m1./s1
InChIKeyXNGVEAVSLRPVQR-ACSHUWTGSA-N
XLogP4.36
TPSA165.73 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.73
LogP ≤ 54.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

tert-butyl (2R)-2-[[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 175710868
N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 175710913
3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-6-[[(2R)-pyrrolidine-2-carbonyl]amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175710908
5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 175710888
5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231801
(2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide
CID 163231794
5-[[(2S)-2,3-diacetamidopropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231632
2-methyl-5-[1-(4-methylpiperazin-2-yl)ethenylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231750
5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-[(1S)-1-naphthalen-1-ylethyl]benzamide
CID 163231879
N-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-[(propan-2-ylamino)methyl]phenyl]piperazine-2-carboxamide
CID 163231726
5-[[(2R)-2,3-diaminopropanoyl]amino]-2-(methylamino)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid
CID 175710903
(2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 175710910

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-N-[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175710897) is (2R)-N-[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-N-[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-N-[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H]2CCCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-N-[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XNGVEAVSLRPVQR-ACSHUWTGSA-N. The full InChI is InChI=1S/C33H39N5O4.C2HF3O2/c1-20-13-14-24(19-27(20)31(40)36-21(2)25-11-7-9-22-8-3-4-10-26(22)25)37-33(42)29(18-23-15-17-35-30(23)39)38-32(41)28-12-5-6-16-34-28;3-2(4,5)1(6)7/h3-4,7-11,13-14,19,21,23,28-29,34H,5-6,12,15-18H2,1-2H3,(H,35,39)(H,36,40)(H,37,42)(H,38,41);(H,6,7)/t21-,23+,28-,29+;/m1./s1.
What are the key properties of (2R)-N-[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-N-[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 683.73 g/mol, XLogP of 4.36, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175710897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).