tert-butyl N-[3-[3-[4-(aminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C32H35N5O7S — CID 176600057

About tert-butyl N-[3-[3-[4-(aminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[3-[4-(aminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 176600057) has the molecular formula C32H35N5O7S and a molecular weight of 633.73 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[4-(aminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[4-(aminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 176600057
• Molecular Formula: C32H35N5O7S
• Molecular Weight: 633.73 g/mol
• Exact Mass: 633.23
• IUPAC Name: tert-butyl N-[3-[3-[4-(aminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc3c(c2)CCS3(=O)=O)nc1-c1cc(-c2ccc(CN)cc2)no1
• InChI: InChI=1S/C32H35N5O7S/c1-31(2,3)42-29(38)37(30(39)43-32(4,5)6)28-27(25-16-23(36-44-25)20-9-7-19(17-33)8-10-20)35-24(18-34-28)21-11-12-26-22(15-21)13-14-45(26,40)41/h7-12,15-16,18H,13-14,17,33H2,1-6H3
• InChIKey: XZEGDKCTBUPJHO-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 167.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.73
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[4-(aminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[4-(aminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 176600057) is tert-butyl N-[3-[3-[4-(aminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[4-(aminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[4-(aminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc3c(c2)CCS3(=O)=O)nc1-c1cc(-c2ccc(CN)cc2)no1.

What is the InChIKey of tert-butyl N-[3-[3-[4-(aminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is XZEGDKCTBUPJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O7S/c1-31(2,3)42-29(38)37(30(39)43-32(4,5)6)28-27(25-16-23(36-44-25)20-9-7-19(17-33)8-10-20)35-24(18-34-28)21-11-12-26-22(15-21)13-14-45(26,40)41/h7-12,15-16,18H,13-14,17,33H2,1-6H3.

What are the key properties of tert-butyl N-[3-[3-[4-(aminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[3-[3-[4-(aminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 633.73 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[4-(aminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 176600057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).