tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C34H41N3O4 — CID 18045151

About tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18045151) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18045151
• Molecular Formula: C34H41N3O4
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.31
• IUPAC Name: tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CC2)c1
• InChI: InChI=1S/C34H41N3O4/c1-7-23-11-10-14-26(20-23)30(31(38)35-27-16-15-24-12-8-9-13-25(24)21-27)37(28-17-18-28)32(39)29(19-22(2)3)36-33(40)41-34(4,5)6/h7-16,20-22,28-30H,1,17-19H2,2-6H3,(H,35,38)(H,36,40)
• InChIKey: GABZNZXZXWYBST-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18045151) is tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CC2)c1.

What is the InChIKey of tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is GABZNZXZXWYBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-7-23-11-10-14-26(20-23)30(31(38)35-27-16-15-24-12-8-9-13-25(24)21-27)37(28-17-18-28)32(39)29(19-22(2)3)36-33(40)41-34(4,5)6/h7-16,20-22,28-30H,1,17-19H2,2-6H3,(H,35,38)(H,36,40).

What are the key properties of tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 555.72 g/mol, XLogP of 7.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18045151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).