tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C35H41N3O4 — CID 18023476

About tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18023476) has the molecular formula C35H41N3O4 and a molecular weight of 567.73 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18023476
• Molecular Formula: C35H41N3O4
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.31
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1ccc2ccccc2c1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C1CCC1
• InChI: InChI=1S/C35H41N3O4/c1-7-23(3)30(37-34(41)42-35(4,5)6)33(40)38(28-17-13-18-28)31(29-19-12-11-14-24(29)8-2)32(39)36-27-21-20-25-15-9-10-16-26(25)22-27/h2,9-12,14-16,19-23,28,30-31H,7,13,17-18H2,1,3-6H3,(H,36,39)(H,37,41)
• InChIKey: JFQPDXGOOJXZIC-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18023476) is tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1ccc2ccccc2c1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C1CCC1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is JFQPDXGOOJXZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O4/c1-7-23(3)30(37-34(41)42-35(4,5)6)33(40)38(28-17-13-18-28)31(29-19-12-11-14-24(29)8-2)32(39)36-27-21-20-25-15-9-10-16-26(25)22-27/h2,9-12,14-16,19-23,28,30-31H,7,13,17-18H2,1,3-6H3,(H,36,39)(H,37,41).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 567.73 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18023476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).