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

C31H36N4O5 — CID 18050776

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

tert-butyl N-[4-amino-1-[cyclopropyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050776) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[cyclopropyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[cyclopropyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050776
• Molecular Formula: C31H36N4O5
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.27
• IUPAC Name: tert-butyl N-[4-amino-1-[cyclopropyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CC2)cc1
• InChI: InChI=1S/C31H36N4O5/c1-19-9-11-21(12-10-19)27(28(37)33-23-14-13-20-7-5-6-8-22(20)17-23)35(24-15-16-24)29(38)25(18-26(32)36)34-30(39)40-31(2,3)4/h5-14,17,24-25,27H,15-16,18H2,1-4H3,(H2,32,36)(H,33,37)(H,34,39)
• InChIKey: GVVDPGMZFZBMER-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	4.59
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-[cyclopropyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[cyclopropyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18050776) is tert-butyl N-[4-amino-1-[cyclopropyl-[1-(4-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-[cyclopropyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[cyclopropyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CC2)cc1.

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

The InChIKey is GVVDPGMZFZBMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-19-9-11-21(12-10-19)27(28(37)33-23-14-13-20-7-5-6-8-22(20)17-23)35(24-15-16-24)29(38)25(18-26(32)36)34-30(39)40-31(2,3)4/h5-14,17,24-25,27H,15-16,18H2,1-4H3,(H2,32,36)(H,33,37)(H,34,39).

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

tert-butyl N-[4-amino-1-[cyclopropyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 544.65 g/mol, XLogP of 4.59, 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-[cyclopropyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).