N-[(2S)-1-[(2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-formamidobutanamide

C38H40F3N5O4 — CID 54108117

IUPACN-[(2S)-1-[(2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-formamidobutanamide
SMILESO=CNCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C38H40F3N5O4/c39-38(40,41)37(50)46(25-29-17-20-43-33-15-8-7-14-32(29)33)30-18-21-45(31(24-30)22-27-10-3-1-4-11-27)36(49)34(23-28-12-5-2-6-13-28)44-35(48)16-9-19-42-26-47/h1-8,10-15,17,20,26,30-31,34H,9,16,18-19,21-25H2,(H,42,47)(H,44,48)/t30-,31+,34-/m0/s1
InChIKeyNFEVSUQCBXGTET-HHMOXRITSA-N
MW687.76 g/mol
LogP4.98
Rot. Bonds14

About N-[(2S)-1-[(2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-formamidobutanamide

N-[(2S)-1-[(2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-formamidobutanamide (PubChem CID 54108117) has the molecular formula C38H40F3N5O4 and a molecular weight of 687.76 g/mol. Its IUPAC name is N-[(2S)-1-[(2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-formamidobutanamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-formamidobutanamide
PubChem CID54108117
Molecular FormulaC38H40F3N5O4
Molecular Weight687.76 g/mol
Exact Mass687.30
IUPAC NameN-[(2S)-1-[(2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-formamidobutanamide
SMILESO=CNCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C38H40F3N5O4/c39-38(40,41)37(50)46(25-29-17-20-43-33-15-8-7-14-32(29)33)30-18-21-45(31(24-30)22-27-10-3-1-4-11-27)36(49)34(23-28-12-5-2-6-13-28)44-35(48)16-9-19-42-26-47/h1-8,10-15,17,20,26,30-31,34H,9,16,18-19,21-25H2,(H,42,47)(H,44,48)/t30-,31+,34-/m0/s1
InChIKeyNFEVSUQCBXGTET-HHMOXRITSA-N
XLogP4.98
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.76
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-formamidobutanamide?
The IUPAC name of N-[(2S)-1-[(2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-formamidobutanamide (CID 54108117) is N-[(2S)-1-[(2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-formamidobutanamide.
What is the SMILES notation for N-[(2S)-1-[(2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-formamidobutanamide?
The canonical SMILES for N-[(2S)-1-[(2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-formamidobutanamide is O=CNCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1.
What is the InChIKey of N-[(2S)-1-[(2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-formamidobutanamide?
The InChIKey is NFEVSUQCBXGTET-HHMOXRITSA-N. The full InChI is InChI=1S/C38H40F3N5O4/c39-38(40,41)37(50)46(25-29-17-20-43-33-15-8-7-14-32(29)33)30-18-21-45(31(24-30)22-27-10-3-1-4-11-27)36(49)34(23-28-12-5-2-6-13-28)44-35(48)16-9-19-42-26-47/h1-8,10-15,17,20,26,30-31,34H,9,16,18-19,21-25H2,(H,42,47)(H,44,48)/t30-,31+,34-/m0/s1.
What are the key properties of N-[(2S)-1-[(2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-formamidobutanamide?
N-[(2S)-1-[(2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-formamidobutanamide has a molecular weight of 687.76 g/mol, XLogP of 4.98, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-formamidobutanamide is sourced from PubChem (CID 54108117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).