tert-butyl N-cyclohexyl-N-[3-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

C34H48N4O7 — CID 135248438

IUPACtert-butyl N-cyclohexyl-N-[3-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCc1cc(CN2C(=O)c3ccccc3C2=O)no1)CCCN(C(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C34H48N4O7/c1-33(2,3)43-31(41)36(20-13-21-37(25-14-8-7-9-15-25)32(42)44-34(4,5)6)19-12-16-26-22-24(35-45-26)23-38-29(39)27-17-10-11-18-28(27)30(38)40/h10-11,17-18,22,25H,7-9,12-16,19-21,23H2,1-6H3
InChIKeyIQMCCZKGPPXMFH-UHFFFAOYSA-N
MW624.78 g/mol
LogP6.60
Rot. Bonds11

About tert-butyl N-cyclohexyl-N-[3-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

tert-butyl N-cyclohexyl-N-[3-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (PubChem CID 135248438) has the molecular formula C34H48N4O7 and a molecular weight of 624.78 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[3-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclohexyl-N-[3-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
PubChem CID135248438
Molecular FormulaC34H48N4O7
Molecular Weight624.78 g/mol
Exact Mass624.35
IUPAC Nametert-butyl N-cyclohexyl-N-[3-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCc1cc(CN2C(=O)c3ccccc3C2=O)no1)CCCN(C(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C34H48N4O7/c1-33(2,3)43-31(41)36(20-13-21-37(25-14-8-7-9-15-25)32(42)44-34(4,5)6)19-12-16-26-22-24(35-45-26)23-38-29(39)27-17-10-11-18-28(27)30(38)40/h10-11,17-18,22,25H,7-9,12-16,19-21,23H2,1-6H3
InChIKeyIQMCCZKGPPXMFH-UHFFFAOYSA-N
XLogP6.60
TPSA122.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-cyclohexyl-N-[3-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[3-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-cyclohexyl-N-[3-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (CID 135248438) is tert-butyl N-cyclohexyl-N-[3-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclohexyl-N-[3-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-cyclohexyl-N-[3-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is CC(C)(C)OC(=O)N(CCCc1cc(CN2C(=O)c3ccccc3C2=O)no1)CCCN(C(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of tert-butyl N-cyclohexyl-N-[3-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The InChIKey is IQMCCZKGPPXMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O7/c1-33(2,3)43-31(41)36(20-13-21-37(25-14-8-7-9-15-25)32(42)44-34(4,5)6)19-12-16-26-22-24(35-45-26)23-38-29(39)27-17-10-11-18-28(27)30(38)40/h10-11,17-18,22,25H,7-9,12-16,19-21,23H2,1-6H3.
What are the key properties of tert-butyl N-cyclohexyl-N-[3-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
tert-butyl N-cyclohexyl-N-[3-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate has a molecular weight of 624.78 g/mol, XLogP of 6.60, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclohexyl-N-[3-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is sourced from PubChem (CID 135248438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).