tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate

C27H34N4O8S — CID 11599501

About tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate

tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate (PubChem CID 11599501) has the molecular formula C27H34N4O8S and a molecular weight of 574.66 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate
• PubChem CID: 11599501
• Molecular Formula: C27H34N4O8S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.21
• IUPAC Name: tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate
• SMILES: C[C@H](CCN(CCCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccccc1[N+](=O)[O-])NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H34N4O8S/c1-19(28-26(34)39-27(2,3)4)15-18-29(40(37,38)23-14-8-7-13-22(23)31(35)36)16-9-10-17-30-24(32)20-11-5-6-12-21(20)25(30)33/h5-8,11-14,19H,9-10,15-18H2,1-4H3,(H,28,34)/t19-/m1/s1
• InChIKey: LDVSLDYOXVIJAQ-LJQANCHMSA-N
• XLogP: 3.97
• TPSA: 156.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate (CID 11599501) is tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate is C[C@H](CCN(CCCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccccc1[N+](=O)[O-])NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate?

The InChIKey is LDVSLDYOXVIJAQ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H34N4O8S/c1-19(28-26(34)39-27(2,3)4)15-18-29(40(37,38)23-14-8-7-13-22(23)31(35)36)16-9-10-17-30-24(32)20-11-5-6-12-21(20)25(30)33/h5-8,11-14,19H,9-10,15-18H2,1-4H3,(H,28,34)/t19-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate?

tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate has a molecular weight of 574.66 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate is sourced from PubChem (CID 11599501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).