tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate

C32H47N3O6 — CID 18211128

About tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18211128) has the molecular formula C32H47N3O6 and a molecular weight of 569.74 g/mol. Its IUPAC name is tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18211128
• Molecular Formula: C32H47N3O6
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.35
• IUPAC Name: tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1cccc(O)c1)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C)(C)CC
• InChI: InChI=1S/C32H47N3O6/c1-9-12-21(3)33-28(38)27(23-13-11-14-25(37)20-23)35(32(7,8)10-2)29(39)26(34-30(40)41-31(4,5)6)19-22-15-17-24(36)18-16-22/h11,13-18,20-21,26-27,36-37H,9-10,12,19H2,1-8H3,(H,33,38)(H,34,40)
• InChIKey: GJKUOZKGGJGLAF-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate (CID 18211128) is tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cccc(O)c1)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C)(C)CC.

What is the InChIKey of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is GJKUOZKGGJGLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O6/c1-9-12-21(3)33-28(38)27(23-13-11-14-25(37)20-23)35(32(7,8)10-2)29(39)26(34-30(40)41-31(4,5)6)19-22-15-17-24(36)18-16-22/h11,13-18,20-21,26-27,36-37H,9-10,12,19H2,1-8H3,(H,33,38)(H,34,40).

What are the key properties of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 569.74 g/mol, XLogP of 5.60, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18211128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).