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

C37H50N4O5 — CID 18065701

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

tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065701) has the molecular formula C37H50N4O5 and a molecular weight of 630.83 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18065701
• Molecular Formula: C37H50N4O5
• Molecular Weight: 630.83 g/mol
• Exact Mass: 630.38
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1cc(C)cc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c1
• InChI: InChI=1S/C37H50N4O5/c1-23(2)13-14-26(5)41(35(44)31(17-18-32(38)42)40-36(45)46-37(6,7)8)33(29-20-24(3)19-25(4)21-29)34(43)39-30-16-15-27-11-9-10-12-28(27)22-30/h9-12,15-16,19-23,26,31,33H,13-14,17-18H2,1-8H3,(H2,38,42)(H,39,43)(H,40,45)
• InChIKey: GUJKSSUJTOQQNX-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.83
LogP ≤ 5	6.95
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-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18065701) is tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate is Cc1cc(C)cc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c1.

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

The InChIKey is GUJKSSUJTOQQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O5/c1-23(2)13-14-26(5)41(35(44)31(17-18-32(38)42)40-36(45)46-37(6,7)8)33(29-20-24(3)19-25(4)21-29)34(43)39-30-16-15-27-11-9-10-12-28(27)22-30/h9-12,15-16,19-23,26,31,33H,13-14,17-18H2,1-8H3,(H2,38,42)(H,39,43)(H,40,45).

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

tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 630.83 g/mol, XLogP of 6.95, 13 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-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).