tert-butyl N-[1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-5-(dipropylamino)pentan-2-yl]carbamate

C31H43N3O4 — CID 66941388

About tert-butyl N-[1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-5-(dipropylamino)pentan-2-yl]carbamate

tert-butyl N-[1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-5-(dipropylamino)pentan-2-yl]carbamate (PubChem CID 66941388) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-5-(dipropylamino)pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-5-(dipropylamino)pentan-2-yl]carbamate
• PubChem CID: 66941388
• Molecular Formula: C31H43N3O4
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.33
• IUPAC Name: tert-butyl N-[1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-5-(dipropylamino)pentan-2-yl]carbamate
• SMILES: CCCN(CCC)CCCC(Cc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H43N3O4/c1-6-18-33(19-7-2)20-10-11-25(32-30(37)38-31(3,4)5)21-23-14-16-24(17-15-23)22-34-28(35)26-12-8-9-13-27(26)29(34)36/h8-9,12-17,25H,6-7,10-11,18-22H2,1-5H3,(H,32,37)
• InChIKey: YHDZHFKQHRWANA-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-5-(dipropylamino)pentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-5-(dipropylamino)pentan-2-yl]carbamate (CID 66941388) is tert-butyl N-[1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-5-(dipropylamino)pentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-5-(dipropylamino)pentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-5-(dipropylamino)pentan-2-yl]carbamate is CCCN(CCC)CCCC(Cc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-5-(dipropylamino)pentan-2-yl]carbamate?

The InChIKey is YHDZHFKQHRWANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-6-18-33(19-7-2)20-10-11-25(32-30(37)38-31(3,4)5)21-23-14-16-24(17-15-23)22-34-28(35)26-12-8-9-13-27(26)29(34)36/h8-9,12-17,25H,6-7,10-11,18-22H2,1-5H3,(H,32,37).

What are the key properties of tert-butyl N-[1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-5-(dipropylamino)pentan-2-yl]carbamate?

tert-butyl N-[1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-5-(dipropylamino)pentan-2-yl]carbamate has a molecular weight of 521.70 g/mol, XLogP of 5.82, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-5-(dipropylamino)pentan-2-yl]carbamate is sourced from PubChem (CID 66941388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).