tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

C34H51N3O5 — CID 18025684

About tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18025684) has the molecular formula C34H51N3O5 and a molecular weight of 581.80 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18025684
• Molecular Formula: C34H51N3O5
• Molecular Weight: 581.80 g/mol
• Exact Mass: 581.38
• IUPAC Name: tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-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)Nc1ccc(OC)cc1)c1cccc(C)c1
• InChI: InChI=1S/C34H51N3O5/c1-11-24(5)29(36-33(40)42-34(7,8)9)32(39)37(25(6)16-15-22(2)3)30(26-14-12-13-23(4)21-26)31(38)35-27-17-19-28(41-10)20-18-27/h12-14,17-22,24-25,29-30H,11,15-16H2,1-10H3,(H,35,38)(H,36,40)
• InChIKey: NZEUNPALISNFGO-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.80
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18025684) is tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-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)Nc1ccc(OC)cc1)c1cccc(C)c1.

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

The InChIKey is NZEUNPALISNFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N3O5/c1-11-24(5)29(36-33(40)42-34(7,8)9)32(39)37(25(6)16-15-22(2)3)30(26-14-12-13-23(4)21-26)31(38)35-27-17-19-28(41-10)20-18-27/h12-14,17-22,24-25,29-30H,11,15-16H2,1-10H3,(H,35,38)(H,36,40).

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

tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 581.80 g/mol, XLogP of 7.28, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18025684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).