tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate

C35H44N4O5 — CID 18065101

About tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065101) has the molecular formula C35H44N4O5 and a molecular weight of 600.76 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18065101
• Molecular Formula: C35H44N4O5
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.33
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)CC)c1
• InChI: InChI=1S/C35H44N4O5/c1-8-23-13-12-16-26(21-23)30(31(41)37-27-18-17-24-14-10-11-15-25(24)22-27)39(35(6,7)9-2)32(42)28(19-20-29(36)40)38-33(43)44-34(3,4)5/h8,10-18,21-22,28,30H,1,9,19-20H2,2-7H3,(H2,36,40)(H,37,41)(H,38,43)
• InChIKey: NRVJKCPDLDRJPG-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18065101) is tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)CC)c1.

What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is NRVJKCPDLDRJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O5/c1-8-23-13-12-16-26(21-23)30(31(41)37-27-18-17-24-14-10-11-15-25(24)22-27)39(35(6,7)9-2)32(42)28(19-20-29(36)40)38-33(43)44-34(3,4)5/h8,10-18,21-22,28,30H,1,9,19-20H2,2-7H3,(H2,36,40)(H,37,41)(H,38,43).

What are the key properties of tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 600.76 g/mol, XLogP of 6.34, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).