tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C29H40N4O6 — CID 18064470

About tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064470) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18064470
• Molecular Formula: C29H40N4O6
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.29
• IUPAC Name: tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCC(C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(O)c1
• InChI: InChI=1S/C29H40N4O6/c1-7-19(3)33(27(37)23(15-16-24(30)35)32-28(38)39-29(4,5)6)25(20-12-10-13-21(34)17-20)26(36)31-22-14-9-8-11-18(22)2/h8-14,17,19,23,25,34H,7,15-16H2,1-6H3,(H2,30,35)(H,31,36)(H,32,38)
• InChIKey: MGLMWFDIESJXMK-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18064470) is tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CCC(C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(O)c1.

What is the InChIKey of tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is MGLMWFDIESJXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-7-19(3)33(27(37)23(15-16-24(30)35)32-28(38)39-29(4,5)6)25(20-12-10-13-21(34)17-20)26(36)31-22-14-9-8-11-18(22)2/h8-14,17,19,23,25,34H,7,15-16H2,1-6H3,(H2,30,35)(H,31,36)(H,32,38).

What are the key properties of tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 540.66 g/mol, XLogP of 4.17, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).