1-N,1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide

C46H58N2O4 — CID 66923843

IUPAC1-N,1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide
SMILESCC(C)C[C@@H](NC(=O)C1(C(=O)N[C@H](CC(C)C)C(O)(Cc2ccccc2)Cc2ccccc2)CCC1)C(O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C46H58N2O4/c1-34(2)28-40(45(51,30-36-18-9-5-10-19-36)31-37-20-11-6-12-21-37)47-42(49)44(26-17-27-44)43(50)48-41(29-35(3)4)46(52,32-38-22-13-7-14-23-38)33-39-24-15-8-16-25-39/h5-16,18-25,34-35,40-41,51-52H,17,26-33H2,1-4H3,(H,47,49)(H,48,50)/t40-,41-/m1/s1
InChIKeyNQQHMPBTIXQGGV-GYOJGHLZSA-N
MW702.98 g/mol
LogP7.65
Rot. Bonds18

About 1-N,1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide

1-N,1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide (PubChem CID 66923843) has the molecular formula C46H58N2O4 and a molecular weight of 702.98 g/mol. Its IUPAC name is 1-N,1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N,1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide
PubChem CID66923843
Molecular FormulaC46H58N2O4
Molecular Weight702.98 g/mol
Exact Mass702.44
IUPAC Name1-N,1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide
SMILESCC(C)C[C@@H](NC(=O)C1(C(=O)N[C@H](CC(C)C)C(O)(Cc2ccccc2)Cc2ccccc2)CCC1)C(O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C46H58N2O4/c1-34(2)28-40(45(51,30-36-18-9-5-10-19-36)31-37-20-11-6-12-21-37)47-42(49)44(26-17-27-44)43(50)48-41(29-35(3)4)46(52,32-38-22-13-7-14-23-38)33-39-24-15-8-16-25-39/h5-16,18-25,34-35,40-41,51-52H,17,26-33H2,1-4H3,(H,47,49)(H,48,50)/t40-,41-/m1/s1
InChIKeyNQQHMPBTIXQGGV-GYOJGHLZSA-N
XLogP7.65
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.98
LogP ≤ 57.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-N,1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,1-N'-bis[(2R)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]cyclobutane-1,1-dicarboxamide
CID 66923415
1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide
CID 66807870
1-N',1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide
CID 66923845
1-N,1-N'-bis[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]cyclobutane-1,1-dicarboxamide
CID 66923306
1-N,1-N'-bis[(2R)-1-hydroxy-1,1,3-triphenylpropan-2-yl]cyclopropane-1,1-dicarboxamide
CID 66923555
1-N,1-N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]cyclobutane-1,1-dicarboxamide
CID 87160894
1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopentane-1,1-dicarboxamide
CID 77217710
(2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695756
1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopropane-1,1-dicarboxamide
CID 77217573
1-N,1-N'-bis(1-hydroxy-4-methylpentan-2-yl)cyclohexane-1,1-dicarboxamide
CID 23141188
1-N-(2-methylpropyl)-1-N'-(1-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108971193
1-amino-N-(4-phenylbutan-2-yl)cyclopentane-1-carboxamide
CID 61251912

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide?
The IUPAC name of 1-N,1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide (CID 66923843) is 1-N,1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide.
What is the SMILES notation for 1-N,1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide?
The canonical SMILES for 1-N,1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide is CC(C)C[C@@H](NC(=O)C1(C(=O)N[C@H](CC(C)C)C(O)(Cc2ccccc2)Cc2ccccc2)CCC1)C(O)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-N,1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide?
The InChIKey is NQQHMPBTIXQGGV-GYOJGHLZSA-N. The full InChI is InChI=1S/C46H58N2O4/c1-34(2)28-40(45(51,30-36-18-9-5-10-19-36)31-37-20-11-6-12-21-37)47-42(49)44(26-17-27-44)43(50)48-41(29-35(3)4)46(52,32-38-22-13-7-14-23-38)33-39-24-15-8-16-25-39/h5-16,18-25,34-35,40-41,51-52H,17,26-33H2,1-4H3,(H,47,49)(H,48,50)/t40-,41-/m1/s1.
What are the key properties of 1-N,1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide?
1-N,1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide has a molecular weight of 702.98 g/mol, XLogP of 7.65, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 66923843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).