tert-butyl N-[3-[(4S)-5-[(1S)-1-[4-[dimethyl(nitro)-λ4-sulfanyl]phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate

C28H43N5O6S — CID 143415980

About tert-butyl N-[3-[(4S)-5-[(1S)-1-[4-[dimethyl(nitro)-λ4-sulfanyl]phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-[(4S)-5-[(1S)-1-[4-[dimethyl(nitro)-λ4-sulfanyl]phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 143415980) has the molecular formula C28H43N5O6S and a molecular weight of 577.75 g/mol. Its IUPAC name is tert-butyl N-[3-[(4S)-5-[(1S)-1-[4-[dimethyl(nitro)-λ4-sulfanyl]phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(4S)-5-[(1S)-1-[4-[dimethyl(nitro)-λ4-sulfanyl]phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 143415980
• Molecular Formula: C28H43N5O6S
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.29
• IUPAC Name: tert-butyl N-[3-[(4S)-5-[(1S)-1-[4-[dimethyl(nitro)-λ4-sulfanyl]phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
• SMILES: CC1CCCN1C(=O)C(CN1C[C@@H]2CC1C(=O)N2[C@@H](C)c1ccc(S(C)(C)[N+](=O)[O-])cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H43N5O6S/c1-18-9-8-14-31(18)25(34)23(29-27(36)39-28(3,4)5)17-30-16-21-15-24(30)26(35)32(21)19(2)20-10-12-22(13-11-20)40(6,7)33(37)38/h10-13,18-19,21,23-24H,8-9,14-17H2,1-7H3,(H,29,36)/t18?,19-,21-,23?,24?/m0/s1
• InChIKey: JIISWUZXEBMFOU-MOHJXASYSA-N
• XLogP: 3.55
• TPSA: 125.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4S)-5-[(1S)-1-[4-[dimethyl(nitro)-λ4-sulfanyl]phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[(4S)-5-[(1S)-1-[4-[dimethyl(nitro)-λ4-sulfanyl]phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate (CID 143415980) is tert-butyl N-[3-[(4S)-5-[(1S)-1-[4-[dimethyl(nitro)-λ4-sulfanyl]phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(4S)-5-[(1S)-1-[4-[dimethyl(nitro)-λ4-sulfanyl]phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(4S)-5-[(1S)-1-[4-[dimethyl(nitro)-λ4-sulfanyl]phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate is CC1CCCN1C(=O)C(CN1C[C@@H]2CC1C(=O)N2[C@@H](C)c1ccc(S(C)(C)[N+](=O)[O-])cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[(4S)-5-[(1S)-1-[4-[dimethyl(nitro)-λ4-sulfanyl]phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is JIISWUZXEBMFOU-MOHJXASYSA-N. The full InChI is InChI=1S/C28H43N5O6S/c1-18-9-8-14-31(18)25(34)23(29-27(36)39-28(3,4)5)17-30-16-21-15-24(30)26(35)32(21)19(2)20-10-12-22(13-11-20)40(6,7)33(37)38/h10-13,18-19,21,23-24H,8-9,14-17H2,1-7H3,(H,29,36)/t18?,19-,21-,23?,24?/m0/s1.

What are the key properties of tert-butyl N-[3-[(4S)-5-[(1S)-1-[4-[dimethyl(nitro)-λ4-sulfanyl]phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-[(4S)-5-[(1S)-1-[4-[dimethyl(nitro)-λ4-sulfanyl]phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 577.75 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(4S)-5-[(1S)-1-[4-[dimethyl(nitro)-λ4-sulfanyl]phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 143415980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).