N-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide

C43H48N4O6 — CID 21148852

IUPACN-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide
SMILESCc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)[C@H](NC(=O)c1cc(=O)c2ccccc2[nH]1)C(C)C
InChIInChI=1S/C43H48N4O6/c1-27(2)40(47-42(51)36-25-37(48)33-20-11-12-21-34(33)45-36)43(52)46-35(23-31-18-9-6-10-19-31)38(49)24-32(22-30-16-7-5-8-17-30)44-39(50)26-53-41-28(3)14-13-15-29(41)4/h5-21,25,27,32,35,38,40,49H,22-24,26H2,1-4H3,(H,44,50)(H,45,48)(H,46,52)(H,47,51)/t32?,35?,38?,40-/m1/s1
InChIKeyQXZZWGMHRPXNGN-MMUPJXIDSA-N
MW716.88 g/mol
LogP5.18
Rot. Bonds16

About N-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide

N-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide (PubChem CID 21148852) has the molecular formula C43H48N4O6 and a molecular weight of 716.88 g/mol. Its IUPAC name is N-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide
PubChem CID21148852
Molecular FormulaC43H48N4O6
Molecular Weight716.88 g/mol
Exact Mass716.36
IUPAC NameN-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide
SMILESCc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)[C@H](NC(=O)c1cc(=O)c2ccccc2[nH]1)C(C)C
InChIInChI=1S/C43H48N4O6/c1-27(2)40(47-42(51)36-25-37(48)33-20-11-12-21-34(33)45-36)43(52)46-35(23-31-18-9-6-10-19-31)38(49)24-32(22-30-16-7-5-8-17-30)44-39(50)26-53-41-28(3)14-13-15-29(41)4/h5-21,25,27,32,35,38,40,49H,22-24,26H2,1-4H3,(H,44,50)(H,45,48)(H,46,52)(H,47,51)/t32?,35?,38?,40-/m1/s1
InChIKeyQXZZWGMHRPXNGN-MMUPJXIDSA-N
XLogP5.18
TPSA149.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 55.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide with MolForge

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Related Compounds

N-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide
CID 3005533
N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]naphthalene-2-carboxamide
CID 3010367
tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate
CID 162533891
N-[(2R,4R,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
CID 169442991
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide
CID 3010249
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-sulfanylideneimidazolidin-1-yl)butanamide
CID 3010244
(2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-2-[[2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl]amino]-4-methylpentanamide
CID 91416507
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 3010248
(2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide
CID 143969928
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
6-chloro-N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 11549500
2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide
CID 123426785

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide?
The IUPAC name of N-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide (CID 21148852) is N-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide is Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)[C@H](NC(=O)c1cc(=O)c2ccccc2[nH]1)C(C)C.
What is the InChIKey of N-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide?
The InChIKey is QXZZWGMHRPXNGN-MMUPJXIDSA-N. The full InChI is InChI=1S/C43H48N4O6/c1-27(2)40(47-42(51)36-25-37(48)33-20-11-12-21-34(33)45-36)43(52)46-35(23-31-18-9-6-10-19-31)38(49)24-32(22-30-16-7-5-8-17-30)44-39(50)26-53-41-28(3)14-13-15-29(41)4/h5-21,25,27,32,35,38,40,49H,22-24,26H2,1-4H3,(H,44,50)(H,45,48)(H,46,52)(H,47,51)/t32?,35?,38?,40-/m1/s1.
What are the key properties of N-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide?
N-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide has a molecular weight of 716.88 g/mol, XLogP of 5.18, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide is sourced from PubChem (CID 21148852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).