3-[[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]-N-[(7S)-1-methoxy-2,3-dimethyl-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide

C44H49N3O7S2 — CID 149013916

IUPAC3-[[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]-N-[(7S)-1-methoxy-2,3-dimethyl-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide
SMILESCOc1cc2c(c(C)c1OC)-c1ccc(CS)c(=O)cc1[C@@H](NC(=O)NCCC(=O)N[C@H]1CCc3cc(C)c(C)c(OC)c3-c3ccc(SC)c(=O)cc31)CC2
InChIInChI=1S/C44H49N3O7S2/c1-23-18-26-9-13-33(32-21-36(49)38(56-7)15-12-30(32)41(26)43(54-6)24(23)2)46-39(50)16-17-45-44(51)47-34-14-10-27-19-37(52-4)42(53-5)25(3)40(27)29-11-8-28(22-55)35(48)20-31(29)34/h8,11-12,15,18-21,33-34,55H,9-10,13-14,16-17,22H2,1-7H3,(H,46,50)(H2,45,47,51)/t33-,34-/m0/s1
InChIKeyQCEDBBGJXQYVDS-HEVIKAOCSA-N
MW796.02 g/mol
LogP7.32
Rot. Bonds10

About 3-[[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]-N-[(7S)-1-methoxy-2,3-dimethyl-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide

3-[[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]-N-[(7S)-1-methoxy-2,3-dimethyl-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide (PubChem CID 149013916) has the molecular formula C44H49N3O7S2 and a molecular weight of 796.02 g/mol. Its IUPAC name is 3-[[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]-N-[(7S)-1-methoxy-2,3-dimethyl-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide.

Molecular Properties

Compound Name3-[[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]-N-[(7S)-1-methoxy-2,3-dimethyl-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide
PubChem CID149013916
Molecular FormulaC44H49N3O7S2
Molecular Weight796.02 g/mol
Exact Mass795.30
IUPAC Name3-[[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]-N-[(7S)-1-methoxy-2,3-dimethyl-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide
SMILESCOc1cc2c(c(C)c1OC)-c1ccc(CS)c(=O)cc1[C@@H](NC(=O)NCCC(=O)N[C@H]1CCc3cc(C)c(C)c(OC)c3-c3ccc(SC)c(=O)cc31)CC2
InChIInChI=1S/C44H49N3O7S2/c1-23-18-26-9-13-33(32-21-36(49)38(56-7)15-12-30(32)41(26)43(54-6)24(23)2)46-39(50)16-17-45-44(51)47-34-14-10-27-19-37(52-4)42(53-5)25(3)40(27)29-11-8-28(22-55)35(48)20-31(29)34/h8,11-12,15,18-21,33-34,55H,9-10,13-14,16-17,22H2,1-7H3,(H,46,50)(H2,45,47,51)/t33-,34-/m0/s1
InChIKeyQCEDBBGJXQYVDS-HEVIKAOCSA-N
XLogP7.32
TPSA132.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.02
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]-N-[(7S)-1-methoxy-2,3-dimethyl-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide with MolForge

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Related Compounds

N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-[(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamoylamino]propanamide
CID 138550789
1-[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-ethylurea
CID 161161841
2-methoxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162672251
3-(sulfanylmethyl)-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
CID 58938174
2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide;2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide
CID 159033207
N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide
CID 91076089
[(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-chloroacetate
CID 10254554
ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one)
CID 158337737
2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 628809
3,5-dinitro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
CID 10745587
methyl N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
CID 158483634
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422

Frequently Asked Questions

What is the IUPAC name of 3-[[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]-N-[(7S)-1-methoxy-2,3-dimethyl-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide?
The IUPAC name of 3-[[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]-N-[(7S)-1-methoxy-2,3-dimethyl-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide (CID 149013916) is 3-[[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]-N-[(7S)-1-methoxy-2,3-dimethyl-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide.
What is the SMILES notation for 3-[[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]-N-[(7S)-1-methoxy-2,3-dimethyl-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide?
The canonical SMILES for 3-[[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]-N-[(7S)-1-methoxy-2,3-dimethyl-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide is COc1cc2c(c(C)c1OC)-c1ccc(CS)c(=O)cc1[C@@H](NC(=O)NCCC(=O)N[C@H]1CCc3cc(C)c(C)c(OC)c3-c3ccc(SC)c(=O)cc31)CC2.
What is the InChIKey of 3-[[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]-N-[(7S)-1-methoxy-2,3-dimethyl-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide?
The InChIKey is QCEDBBGJXQYVDS-HEVIKAOCSA-N. The full InChI is InChI=1S/C44H49N3O7S2/c1-23-18-26-9-13-33(32-21-36(49)38(56-7)15-12-30(32)41(26)43(54-6)24(23)2)46-39(50)16-17-45-44(51)47-34-14-10-27-19-37(52-4)42(53-5)25(3)40(27)29-11-8-28(22-55)35(48)20-31(29)34/h8,11-12,15,18-21,33-34,55H,9-10,13-14,16-17,22H2,1-7H3,(H,46,50)(H2,45,47,51)/t33-,34-/m0/s1.
What are the key properties of 3-[[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]-N-[(7S)-1-methoxy-2,3-dimethyl-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide?
3-[[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]-N-[(7S)-1-methoxy-2,3-dimethyl-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide has a molecular weight of 796.02 g/mol, XLogP of 7.32, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]-N-[(7S)-1-methoxy-2,3-dimethyl-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide is sourced from PubChem (CID 149013916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).