tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C32H37N5O5 — CID 18061786

About tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061786) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18061786
• Molecular Formula: C32H37N5O5
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.28
• IUPAC Name: tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1cccc(C)c1C(C(=O)Nc1ccc2ccccc2c1)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H37N5O5/c1-20-9-8-10-21(2)27(20)28(29(39)35-24-14-13-22-11-6-7-12-23(22)19-24)37(18-17-33)30(40)25(15-16-26(34)38)36-31(41)42-32(3,4)5/h6-14,19,25,28H,15-16,18H2,1-5H3,(H2,34,38)(H,35,39)(H,36,41)
• InChIKey: AUIDWLNVXHTEOW-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 154.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18061786) is tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is Cc1cccc(C)c1C(C(=O)Nc1ccc2ccccc2c1)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is AUIDWLNVXHTEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5/c1-20-9-8-10-21(2)27(20)28(29(39)35-24-14-13-22-11-6-7-12-23(22)19-24)37(18-17-33)30(40)25(15-16-26(34)38)36-31(41)42-32(3,4)5/h6-14,19,25,28H,15-16,18H2,1-5H3,(H2,34,38)(H,35,39)(H,36,41).

What are the key properties of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 571.68 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).