tert-butyl N-[(2S)-4-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)anilino]pentan-2-yl]carbamate

C29H38N2O8 — CID 170854646

About tert-butyl N-[(2S)-4-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)anilino]pentan-2-yl]carbamate

tert-butyl N-[(2S)-4-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)anilino]pentan-2-yl]carbamate (PubChem CID 170854646) has the molecular formula C29H38N2O8 and a molecular weight of 542.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)anilino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-4-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)anilino]pentan-2-yl]carbamate
• PubChem CID: 170854646
• Molecular Formula: C29H38N2O8
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.26
• IUPAC Name: tert-butyl N-[(2S)-4-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)anilino]pentan-2-yl]carbamate
• SMILES: COc1cc2c(c(OC)c1OC)C(=O)CC(c1cccc(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c1)O2
• InChI: InChI=1S/C29H38N2O8/c1-16(2)12-19(31-28(34)39-29(3,4)5)27(33)30-18-11-9-10-17(13-18)21-14-20(32)24-22(38-21)15-23(35-6)25(36-7)26(24)37-8/h9-11,13,15-16,19,21H,12,14H2,1-8H3,(H,30,33)(H,31,34)/t19-,21?/m0/s1
• InChIKey: BIMYVYBSWKABHJ-ZQRQZVKFSA-N
• XLogP: 5.30
• TPSA: 121.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)anilino]pentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)anilino]pentan-2-yl]carbamate (CID 170854646) is tert-butyl N-[(2S)-4-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)anilino]pentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)anilino]pentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)anilino]pentan-2-yl]carbamate is COc1cc2c(c(OC)c1OC)C(=O)CC(c1cccc(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c1)O2.

What is the InChIKey of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)anilino]pentan-2-yl]carbamate?

The InChIKey is BIMYVYBSWKABHJ-ZQRQZVKFSA-N. The full InChI is InChI=1S/C29H38N2O8/c1-16(2)12-19(31-28(34)39-29(3,4)5)27(33)30-18-11-9-10-17(13-18)21-14-20(32)24-22(38-21)15-23(35-6)25(36-7)26(24)37-8/h9-11,13,15-16,19,21H,12,14H2,1-8H3,(H,30,33)(H,31,34)/t19-,21?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)anilino]pentan-2-yl]carbamate?

tert-butyl N-[(2S)-4-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)anilino]pentan-2-yl]carbamate has a molecular weight of 542.63 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)anilino]pentan-2-yl]carbamate is sourced from PubChem (CID 170854646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).