tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-5-yl]carbamoyl]-1,3-benzoxazol-6-yl]carbamate

C35H29ClN4O6S — CID 101150087

About tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-5-yl]carbamoyl]-1,3-benzoxazol-6-yl]carbamate

tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-5-yl]carbamoyl]-1,3-benzoxazol-6-yl]carbamate (PubChem CID 101150087) has the molecular formula C35H29ClN4O6S and a molecular weight of 669.16 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-5-yl]carbamoyl]-1,3-benzoxazol-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-5-yl]carbamoyl]-1,3-benzoxazol-6-yl]carbamate
• PubChem CID: 101150087
• Molecular Formula: C35H29ClN4O6S
• Molecular Weight: 669.16 g/mol
• Exact Mass: 668.15
• IUPAC Name: tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-5-yl]carbamoyl]-1,3-benzoxazol-6-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2nc(C(=O)Nc3ccc4sc(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)oc2c1
• InChI: InChI=1S/C35H29ClN4O6S/c1-35(2,3)46-34(44)38-21-8-10-24-27(14-21)45-32(39-24)31(42)37-20-9-11-28-18(12-20)13-29(47-28)33(43)40-17-19(16-36)30-23-7-5-4-6-22(23)26(41)15-25(30)40/h4-15,19,41H,16-17H2,1-3H3,(H,37,42)(H,38,44)/t19-/m1/s1
• InChIKey: IRPVGIMQYVFCSK-LJQANCHMSA-N
• XLogP: 8.48
• TPSA: 134.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.16
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-5-yl]carbamoyl]-1,3-benzoxazol-6-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-5-yl]carbamoyl]-1,3-benzoxazol-6-yl]carbamate (CID 101150087) is tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-5-yl]carbamoyl]-1,3-benzoxazol-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-5-yl]carbamoyl]-1,3-benzoxazol-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-5-yl]carbamoyl]-1,3-benzoxazol-6-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2nc(C(=O)Nc3ccc4sc(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)oc2c1.

What is the InChIKey of tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-5-yl]carbamoyl]-1,3-benzoxazol-6-yl]carbamate?

The InChIKey is IRPVGIMQYVFCSK-LJQANCHMSA-N. The full InChI is InChI=1S/C35H29ClN4O6S/c1-35(2,3)46-34(44)38-21-8-10-24-27(14-21)45-32(39-24)31(42)37-20-9-11-28-18(12-20)13-29(47-28)33(43)40-17-19(16-36)30-23-7-5-4-6-22(23)26(41)15-25(30)40/h4-15,19,41H,16-17H2,1-3H3,(H,37,42)(H,38,44)/t19-/m1/s1.

What are the key properties of tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-5-yl]carbamoyl]-1,3-benzoxazol-6-yl]carbamate?

tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-5-yl]carbamoyl]-1,3-benzoxazol-6-yl]carbamate has a molecular weight of 669.16 g/mol, XLogP of 8.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-5-yl]carbamoyl]-1,3-benzoxazol-6-yl]carbamate is sourced from PubChem (CID 101150087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).