tert-butyl 4-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-3-[(3-isocyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C29H35N5O6S — CID 21019809

About tert-butyl 4-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-3-[(3-isocyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

tert-butyl 4-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-3-[(3-isocyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 21019809) has the molecular formula C29H35N5O6S and a molecular weight of 581.70 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-3-[(3-isocyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-3-[(3-isocyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• PubChem CID: 21019809
• Molecular Formula: C29H35N5O6S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.23
• IUPAC Name: tert-butyl 4-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-3-[(3-isocyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• SMILES: [C-]#[N+]c1cccc(CC(CC(=O)OC(C)(C)C)(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NCc2ccc(C#N)s2)c1
• InChI: InChI=1S/C29H35N5O6S/c1-27(2,3)39-24(36)15-29(34-26(38)40-28(4,5)6,14-19-9-8-10-20(13-19)31-7)25(37)33-18-23(35)32-17-22-12-11-21(16-30)41-22/h8-13H,14-15,17-18H2,1-6H3,(H,32,35)(H,33,37)(H,34,38)
• InChIKey: KROIHWASCLWESY-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-3-[(3-isocyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The IUPAC name of tert-butyl 4-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-3-[(3-isocyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 21019809) is tert-butyl 4-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-3-[(3-isocyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl 4-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-3-[(3-isocyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The canonical SMILES for tert-butyl 4-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-3-[(3-isocyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is [C-]#[N+]c1cccc(CC(CC(=O)OC(C)(C)C)(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NCc2ccc(C#N)s2)c1.

What is the InChIKey of tert-butyl 4-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-3-[(3-isocyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The InChIKey is KROIHWASCLWESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O6S/c1-27(2,3)39-24(36)15-29(34-26(38)40-28(4,5)6,14-19-9-8-10-20(13-19)31-7)25(37)33-18-23(35)32-17-22-12-11-21(16-30)41-22/h8-13H,14-15,17-18H2,1-6H3,(H,32,35)(H,33,37)(H,34,38).

What are the key properties of tert-butyl 4-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-3-[(3-isocyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

tert-butyl 4-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-3-[(3-isocyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 581.70 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-3-[(3-isocyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 21019809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).