tert-butyl N-[(1R,5R)-2-benzhydrylidene-5-phenylcyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C34H38N2O4 — CID 24745411

IUPACtert-butyl N-[(1R,5R)-2-benzhydrylidene-5-phenylcyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@H]1C(=C(c2ccccc2)c2ccccc2)C=C[C@@H]1c1ccccc1
InChIInChI=1S/C34H38N2O4/c1-33(2,3)39-31(37)35-36(32(38)40-34(4,5)6)30-27(24-16-10-7-11-17-24)22-23-28(30)29(25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-23,27,30H,1-6H3,(H,35,37)/t27-,30-/m1/s1
InChIKeyCWBBSSWUFSNPFH-POURPWNDSA-N
MW538.69 g/mol
LogP7.89
Rot. Bonds4

About tert-butyl N-[(1R,5R)-2-benzhydrylidene-5-phenylcyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-[(1R,5R)-2-benzhydrylidene-5-phenylcyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 24745411) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is tert-butyl N-[(1R,5R)-2-benzhydrylidene-5-phenylcyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,5R)-2-benzhydrylidene-5-phenylcyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID24745411
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC Nametert-butyl N-[(1R,5R)-2-benzhydrylidene-5-phenylcyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@H]1C(=C(c2ccccc2)c2ccccc2)C=C[C@@H]1c1ccccc1
InChIInChI=1S/C34H38N2O4/c1-33(2,3)39-31(37)35-36(32(38)40-34(4,5)6)30-27(24-16-10-7-11-17-24)22-23-28(30)29(25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-23,27,30H,1-6H3,(H,35,37)/t27-,30-/m1/s1
InChIKeyCWBBSSWUFSNPFH-POURPWNDSA-N
XLogP7.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,5R)-2-benzhydrylidene-5-phenylcyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[(1R,5R)-2-benzhydrylidene-5-phenylcyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 24745411) is tert-butyl N-[(1R,5R)-2-benzhydrylidene-5-phenylcyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,5R)-2-benzhydrylidene-5-phenylcyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(1R,5R)-2-benzhydrylidene-5-phenylcyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@H]1C(=C(c2ccccc2)c2ccccc2)C=C[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,5R)-2-benzhydrylidene-5-phenylcyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is CWBBSSWUFSNPFH-POURPWNDSA-N. The full InChI is InChI=1S/C34H38N2O4/c1-33(2,3)39-31(37)35-36(32(38)40-34(4,5)6)30-27(24-16-10-7-11-17-24)22-23-28(30)29(25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-23,27,30H,1-6H3,(H,35,37)/t27-,30-/m1/s1.
What are the key properties of tert-butyl N-[(1R,5R)-2-benzhydrylidene-5-phenylcyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[(1R,5R)-2-benzhydrylidene-5-phenylcyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 538.69 g/mol, XLogP of 7.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,5R)-2-benzhydrylidene-5-phenylcyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 24745411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).