tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C32H38N4O5 — CID 18052186

About tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052186) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18052186
• Molecular Formula: C32H38N4O5
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.28
• IUPAC Name: tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CC2C)c1
• InChI: InChI=1S/C32H38N4O5/c1-19-9-8-12-23(15-19)28(29(38)34-24-14-13-21-10-6-7-11-22(21)17-24)36(26-16-20(26)2)30(39)25(18-27(33)37)35-31(40)41-32(3,4)5/h6-15,17,20,25-26,28H,16,18H2,1-5H3,(H2,33,37)(H,34,38)(H,35,40)
• InChIKey: GPSMHBOLZPHZFX-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052186) is tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CC2C)c1.

What is the InChIKey of tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is GPSMHBOLZPHZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-19-9-8-12-23(15-19)28(29(38)34-24-14-13-21-10-6-7-11-22(21)17-24)36(26-16-20(26)2)30(39)25(18-27(33)37)35-31(40)41-32(3,4)5/h6-15,17,20,25-26,28H,16,18H2,1-5H3,(H2,33,37)(H,34,38)(H,35,40).

What are the key properties of tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 558.68 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).