tert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate

C34H38N2O4 — CID 22843234

IUPACtert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](C(=O)N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1)c1ccccc1
InChIInChI=1S/C34H38N2O4/c1-33(2,3)40-32(39)35-21-27(24-13-7-4-8-14-24)31(38)36-22-28-29(23-36)34(20-19-30(28)37,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,27-29H,19-23H2,1-3H3,(H,35,39)/t27-,28+,29-/m1/s1
InChIKeyITLMSIGDFVEQOM-SSBOKUKZSA-N
MW538.69 g/mol
LogP5.72
Rot. Bonds6

About tert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate

tert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate (PubChem CID 22843234) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate
PubChem CID22843234
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC Nametert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](C(=O)N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1)c1ccccc1
InChIInChI=1S/C34H38N2O4/c1-33(2,3)40-32(39)35-21-27(24-13-7-4-8-14-24)31(38)36-22-28-29(23-36)34(20-19-30(28)37,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,27-29H,19-23H2,1-3H3,(H,35,39)/t27-,28+,29-/m1/s1
InChIKeyITLMSIGDFVEQOM-SSBOKUKZSA-N
XLogP5.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate (CID 22843234) is tert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](C(=O)N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate?
The InChIKey is ITLMSIGDFVEQOM-SSBOKUKZSA-N. The full InChI is InChI=1S/C34H38N2O4/c1-33(2,3)40-32(39)35-21-27(24-13-7-4-8-14-24)31(38)36-22-28-29(23-36)34(20-19-30(28)37,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,27-29H,19-23H2,1-3H3,(H,35,39)/t27-,28+,29-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate?
tert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate has a molecular weight of 538.69 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate is sourced from PubChem (CID 22843234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).