[(7S)-10-methylsulfanyl-7-[(4-nitrobenzoyl)amino]-9-oxo-1,2-di(propanoyloxy)-6,7-dihydro-5H-benzo[a]heptalen-3-yl] propanoate

C33H32N2O10S — CID 10556193

About [(7S)-10-methylsulfanyl-7-[(4-nitrobenzoyl)amino]-9-oxo-1,2-di(propanoyloxy)-6,7-dihydro-5H-benzo[a]heptalen-3-yl] propanoate

[(7S)-10-methylsulfanyl-7-[(4-nitrobenzoyl)amino]-9-oxo-1,2-di(propanoyloxy)-6,7-dihydro-5H-benzo[a]heptalen-3-yl] propanoate (PubChem CID 10556193) has the molecular formula C33H32N2O10S and a molecular weight of 648.69 g/mol. Its IUPAC name is [(7S)-10-methylsulfanyl-7-[(4-nitrobenzoyl)amino]-9-oxo-1,2-di(propanoyloxy)-6,7-dihydro-5H-benzo[a]heptalen-3-yl] propanoate.

Molecular Properties

• Compound Name: [(7S)-10-methylsulfanyl-7-[(4-nitrobenzoyl)amino]-9-oxo-1,2-di(propanoyloxy)-6,7-dihydro-5H-benzo[a]heptalen-3-yl] propanoate
• PubChem CID: 10556193
• Molecular Formula: C33H32N2O10S
• Molecular Weight: 648.69 g/mol
• Exact Mass: 648.18
• IUPAC Name: [(7S)-10-methylsulfanyl-7-[(4-nitrobenzoyl)amino]-9-oxo-1,2-di(propanoyloxy)-6,7-dihydro-5H-benzo[a]heptalen-3-yl] propanoate
• SMILES: CCC(=O)Oc1cc2c(c(OC(=O)CC)c1OC(=O)CC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)CC2
• InChI: InChI=1S/C33H32N2O10S/c1-5-27(37)43-25-16-19-10-14-23(34-33(40)18-8-11-20(12-9-18)35(41)42)22-17-24(36)26(46-4)15-13-21(22)30(19)32(45-29(39)7-3)31(25)44-28(38)6-2/h8-9,11-13,15-17,23H,5-7,10,14H2,1-4H3,(H,34,40)/t23-/m0/s1
• InChIKey: UODKABVMCGHFAI-QHCPKHFHSA-N
• XLogP: 5.71
• TPSA: 168.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.69
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S)-10-methylsulfanyl-7-[(4-nitrobenzoyl)amino]-9-oxo-1,2-di(propanoyloxy)-6,7-dihydro-5H-benzo[a]heptalen-3-yl] propanoate?

The IUPAC name of [(7S)-10-methylsulfanyl-7-[(4-nitrobenzoyl)amino]-9-oxo-1,2-di(propanoyloxy)-6,7-dihydro-5H-benzo[a]heptalen-3-yl] propanoate (CID 10556193) is [(7S)-10-methylsulfanyl-7-[(4-nitrobenzoyl)amino]-9-oxo-1,2-di(propanoyloxy)-6,7-dihydro-5H-benzo[a]heptalen-3-yl] propanoate.

What is the SMILES notation for [(7S)-10-methylsulfanyl-7-[(4-nitrobenzoyl)amino]-9-oxo-1,2-di(propanoyloxy)-6,7-dihydro-5H-benzo[a]heptalen-3-yl] propanoate?

The canonical SMILES for [(7S)-10-methylsulfanyl-7-[(4-nitrobenzoyl)amino]-9-oxo-1,2-di(propanoyloxy)-6,7-dihydro-5H-benzo[a]heptalen-3-yl] propanoate is CCC(=O)Oc1cc2c(c(OC(=O)CC)c1OC(=O)CC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)CC2.

What is the InChIKey of [(7S)-10-methylsulfanyl-7-[(4-nitrobenzoyl)amino]-9-oxo-1,2-di(propanoyloxy)-6,7-dihydro-5H-benzo[a]heptalen-3-yl] propanoate?

The InChIKey is UODKABVMCGHFAI-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H32N2O10S/c1-5-27(37)43-25-16-19-10-14-23(34-33(40)18-8-11-20(12-9-18)35(41)42)22-17-24(36)26(46-4)15-13-21(22)30(19)32(45-29(39)7-3)31(25)44-28(38)6-2/h8-9,11-13,15-17,23H,5-7,10,14H2,1-4H3,(H,34,40)/t23-/m0/s1.

What are the key properties of [(7S)-10-methylsulfanyl-7-[(4-nitrobenzoyl)amino]-9-oxo-1,2-di(propanoyloxy)-6,7-dihydro-5H-benzo[a]heptalen-3-yl] propanoate?

[(7S)-10-methylsulfanyl-7-[(4-nitrobenzoyl)amino]-9-oxo-1,2-di(propanoyloxy)-6,7-dihydro-5H-benzo[a]heptalen-3-yl] propanoate has a molecular weight of 648.69 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-10-methylsulfanyl-7-[(4-nitrobenzoyl)amino]-9-oxo-1,2-di(propanoyloxy)-6,7-dihydro-5H-benzo[a]heptalen-3-yl] propanoate is sourced from PubChem (CID 10556193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).