4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide

C35H36N4O8S — CID 127252785

IUPAC4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C35H36N4O8S/c1-19(40)37-24-10-7-21-15-30(43-2)33(44-3)34(45-4)32(21)22-9-11-25(27(41)16-23(22)24)36-13-5-6-31(42)39-35-38-26(17-48-35)20-8-12-28-29(14-20)47-18-46-28/h8-9,11-12,14-17,24H,5-7,10,13,18H2,1-4H3,(H,36,41)(H,37,40)(H,38,39,42)/t24-/m0/s1
InChIKeyKBCJVGPOVKUWML-DEOSSOPVSA-N
MW672.76 g/mol
LogP5.55
Rot. Bonds11

About 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide (PubChem CID 127252785) has the molecular formula C35H36N4O8S and a molecular weight of 672.76 g/mol. Its IUPAC name is 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide
PubChem CID127252785
Molecular FormulaC35H36N4O8S
Molecular Weight672.76 g/mol
Exact Mass672.23
IUPAC Name4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C35H36N4O8S/c1-19(40)37-24-10-7-21-15-30(43-2)33(44-3)34(45-4)32(21)22-9-11-25(27(41)16-23(22)24)36-13-5-6-31(42)39-35-38-26(17-48-35)20-8-12-28-29(14-20)47-18-46-28/h8-9,11-12,14-17,24H,5-7,10,13,18H2,1-4H3,(H,36,41)(H,37,40)(H,38,39,42)/t24-/m0/s1
InChIKeyKBCJVGPOVKUWML-DEOSSOPVSA-N
XLogP5.55
TPSA146.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.76
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide (CID 127252785) is 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is KBCJVGPOVKUWML-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H36N4O8S/c1-19(40)37-24-10-7-21-15-30(43-2)33(44-3)34(45-4)32(21)22-9-11-25(27(41)16-23(22)24)36-13-5-6-31(42)39-35-38-26(17-48-35)20-8-12-28-29(14-20)47-18-46-28/h8-9,11-12,14-17,24H,5-7,10,13,18H2,1-4H3,(H,36,41)(H,37,40)(H,38,39,42)/t24-/m0/s1.
What are the key properties of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide?
4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 672.76 g/mol, XLogP of 5.55, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 127252785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).