tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C30H35N3O4 — CID 18016726

About tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18016726) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18016726
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2)c1C
• InChI: InChI=1S/C30H35N3O4/c1-19-9-8-12-25(20(19)2)27(28(35)32-23-14-13-21-10-6-7-11-22(21)17-23)33(24-15-16-24)26(34)18-31-29(36)37-30(3,4)5/h6-14,17,24,27H,15-16,18H2,1-5H3,(H,31,36)(H,32,35)
• InChIKey: VQFKUTAGZOGPMJ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18016726) is tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2)c1C.

What is the InChIKey of tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is VQFKUTAGZOGPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-19-9-8-12-25(20(19)2)27(28(35)32-23-14-13-21-10-6-7-11-22(21)17-23)33(24-15-16-24)26(34)18-31-29(36)37-30(3,4)5/h6-14,17,24,27H,15-16,18H2,1-5H3,(H,31,36)(H,32,35).

What are the key properties of tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 501.63 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).