tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

C38H53N3O4 — CID 18025861

About tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18025861) has the molecular formula C38H53N3O4 and a molecular weight of 615.86 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18025861
• Molecular Formula: C38H53N3O4
• Molecular Weight: 615.86 g/mol
• Exact Mass: 615.40
• IUPAC Name: tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C)CCC(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(C)c(C)c1
• InChI: InChI=1S/C38H53N3O4/c1-11-25(4)33(40-37(44)45-38(8,9)10)36(43)41(28(7)18-16-24(2)3)34(31-19-17-26(5)27(6)22-31)35(42)39-32-21-20-29-14-12-13-15-30(29)23-32/h12-15,17,19-25,28,33-34H,11,16,18H2,1-10H3,(H,39,42)(H,40,44)
• InChIKey: QRGBMAJATMEIGR-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.86
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18025861) is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C)CCC(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(C)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is QRGBMAJATMEIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N3O4/c1-11-25(4)33(40-37(44)45-38(8,9)10)36(43)41(28(7)18-16-24(2)3)34(31-19-17-26(5)27(6)22-31)35(42)39-32-21-20-29-14-12-13-15-30(29)23-32/h12-15,17,19-25,28,33-34H,11,16,18H2,1-10H3,(H,39,42)(H,40,44).

What are the key properties of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 615.86 g/mol, XLogP of 8.73, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18025861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).