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

C34H46N4O8 — CID 75492270

IUPACtert-butyl N-[1-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]piperidin-4-yl]carbamate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C34H46N4O8/c1-19(32(41)38-15-13-22(14-16-38)37-33(42)46-34(3,4)5)35-26-12-10-23-24(18-27(26)40)25(36-20(2)39)11-9-21-17-28(43-6)30(44-7)31(45-8)29(21)23/h10,12,17-19,22,25H,9,11,13-16H2,1-8H3,(H,35,40)(H,36,39)(H,37,42)/t19-,25-/m0/s1
InChIKeyKNLXZURXUGQFPK-DFBJGRDBSA-N
MW638.76 g/mol
LogP4.18
Rot. Bonds8

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

tert-butyl N-[1-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]piperidin-4-yl]carbamate (PubChem CID 75492270) has the molecular formula C34H46N4O8 and a molecular weight of 638.76 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]piperidin-4-yl]carbamate
PubChem CID75492270
Molecular FormulaC34H46N4O8
Molecular Weight638.76 g/mol
Exact Mass638.33
IUPAC Nametert-butyl N-[1-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]piperidin-4-yl]carbamate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C34H46N4O8/c1-19(32(41)38-15-13-22(14-16-38)37-33(42)46-34(3,4)5)35-26-12-10-23-24(18-27(26)40)25(36-20(2)39)11-9-21-17-28(43-6)30(44-7)31(45-8)29(21)23/h10,12,17-19,22,25H,9,11,13-16H2,1-8H3,(H,35,40)(H,36,39)(H,37,42)/t19-,25-/m0/s1
InChIKeyKNLXZURXUGQFPK-DFBJGRDBSA-N
XLogP4.18
TPSA144.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.76
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]piperidin-4-yl]carbamate (CID 75492270) is tert-butyl N-[1-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]piperidin-4-yl]carbamate is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=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-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]piperidin-4-yl]carbamate?
The InChIKey is KNLXZURXUGQFPK-DFBJGRDBSA-N. The full InChI is InChI=1S/C34H46N4O8/c1-19(32(41)38-15-13-22(14-16-38)37-33(42)46-34(3,4)5)35-26-12-10-23-24(18-27(26)40)25(36-20(2)39)11-9-21-17-28(43-6)30(44-7)31(45-8)29(21)23/h10,12,17-19,22,25H,9,11,13-16H2,1-8H3,(H,35,40)(H,36,39)(H,37,42)/t19-,25-/m0/s1.
What are the key properties of tert-butyl N-[1-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]piperidin-4-yl]carbamate has a molecular weight of 638.76 g/mol, XLogP of 4.18, 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-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 75492270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).