tert-butyl N-[1-[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]piperidin-4-yl]carbamate

C33H44N4O8 — CID 75491008

About tert-butyl N-[1-[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]piperidin-4-yl]carbamate (PubChem CID 75491008) has the molecular formula C33H44N4O8 and a molecular weight of 624.74 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]piperidin-4-yl]carbamate
• PubChem CID: 75491008
• Molecular Formula: C33H44N4O8
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.32
• IUPAC Name: tert-butyl N-[1-[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]piperidin-4-yl]carbamate
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C33H44N4O8/c1-19(38)35-24-10-8-20-16-27(42-5)30(43-6)31(44-7)29(20)22-9-11-25(26(39)17-23(22)24)34-18-28(40)37-14-12-21(13-15-37)36-32(41)45-33(2,3)4/h9,11,16-17,21,24H,8,10,12-15,18H2,1-7H3,(H,34,39)(H,35,38)(H,36,41)/t24-/m0/s1
• InChIKey: BHODZQAOSUAUGG-DEOSSOPVSA-N
• XLogP: 3.79
• TPSA: 144.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]piperidin-4-yl]carbamate (CID 75491008) is tert-butyl N-[1-[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]piperidin-4-yl]carbamate is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2.

What is the InChIKey of tert-butyl N-[1-[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]piperidin-4-yl]carbamate?

The InChIKey is BHODZQAOSUAUGG-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H44N4O8/c1-19(38)35-24-10-8-20-16-27(42-5)30(43-6)31(44-7)29(20)22-9-11-25(26(39)17-23(22)24)34-18-28(40)37-14-12-21(13-15-37)36-32(41)45-33(2,3)4/h9,11,16-17,21,24H,8,10,12-15,18H2,1-7H3,(H,34,39)(H,35,38)(H,36,41)/t24-/m0/s1.

What are the key properties of tert-butyl N-[1-[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]piperidin-4-yl]carbamate has a molecular weight of 624.74 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 75491008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).