tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C29H35N5O6 — CID 18061684

About tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061684) has the molecular formula C29H35N5O6 and a molecular weight of 549.63 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18061684
• Molecular Formula: C29H35N5O6
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.26
• IUPAC Name: tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C29H35N5O6/c1-6-19-8-7-9-20(18-19)25(26(36)32-21-10-12-22(39-5)13-11-21)34(17-16-30)27(37)23(14-15-24(31)35)33-28(38)40-29(2,3)4/h6-13,18,23,25H,1,14-15,17H2,2-5H3,(H2,31,35)(H,32,36)(H,33,38)
• InChIKey: VSTWPUUIQYDWLE-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 163.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18061684) is tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is VSTWPUUIQYDWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O6/c1-6-19-8-7-9-20(18-19)25(26(36)32-21-10-12-22(39-5)13-11-21)34(17-16-30)27(37)23(14-15-24(31)35)33-28(38)40-29(2,3)4/h6-13,18,23,25H,1,14-15,17H2,2-5H3,(H2,31,35)(H,32,36)(H,33,38).

What are the key properties of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 549.63 g/mol, XLogP of 3.53, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).