methyl 19-cyclohexyl-5-methoxy-15-[[methyl(propan-2-yl)amino]sulfanylcarbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate

C32H39N3O4S — CID 143584699

About methyl 19-cyclohexyl-5-methoxy-15-[[methyl(propan-2-yl)amino]sulfanylcarbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate

methyl 19-cyclohexyl-5-methoxy-15-[[methyl(propan-2-yl)amino]sulfanylcarbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate (PubChem CID 143584699) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is methyl 19-cyclohexyl-5-methoxy-15-[[methyl(propan-2-yl)amino]sulfanylcarbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate.

Molecular Properties

• Compound Name: methyl 19-cyclohexyl-5-methoxy-15-[[methyl(propan-2-yl)amino]sulfanylcarbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate
• PubChem CID: 143584699
• Molecular Formula: C32H39N3O4S
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.27
• IUPAC Name: methyl 19-cyclohexyl-5-methoxy-15-[[methyl(propan-2-yl)amino]sulfanylcarbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate
• SMILES: COC(=O)C12CC1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NSN(C)C(C)C)cc3n1C2
• InChI: InChI=1S/C32H39N3O4S/c1-19(2)34(3)40-33-30(36)21-11-13-24-27(15-21)35-18-32(31(37)39-5)17-26(32)25-16-22(38-4)12-14-23(25)29(35)28(24)20-9-7-6-8-10-20/h11-16,19-20,26H,6-10,17-18H2,1-5H3,(H,33,36)
• InChIKey: VUBFXEWOTBFREI-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 19-cyclohexyl-5-methoxy-15-[[methyl(propan-2-yl)amino]sulfanylcarbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate?

The IUPAC name of methyl 19-cyclohexyl-5-methoxy-15-[[methyl(propan-2-yl)amino]sulfanylcarbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate (CID 143584699) is methyl 19-cyclohexyl-5-methoxy-15-[[methyl(propan-2-yl)amino]sulfanylcarbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate.

What is the SMILES notation for methyl 19-cyclohexyl-5-methoxy-15-[[methyl(propan-2-yl)amino]sulfanylcarbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate?

The canonical SMILES for methyl 19-cyclohexyl-5-methoxy-15-[[methyl(propan-2-yl)amino]sulfanylcarbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate is COC(=O)C12CC1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NSN(C)C(C)C)cc3n1C2.

What is the InChIKey of methyl 19-cyclohexyl-5-methoxy-15-[[methyl(propan-2-yl)amino]sulfanylcarbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate?

The InChIKey is VUBFXEWOTBFREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-19(2)34(3)40-33-30(36)21-11-13-24-27(15-21)35-18-32(31(37)39-5)17-26(32)25-16-22(38-4)12-14-23(25)29(35)28(24)20-9-7-6-8-10-20/h11-16,19-20,26H,6-10,17-18H2,1-5H3,(H,33,36).

What are the key properties of methyl 19-cyclohexyl-5-methoxy-15-[[methyl(propan-2-yl)amino]sulfanylcarbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate?

methyl 19-cyclohexyl-5-methoxy-15-[[methyl(propan-2-yl)amino]sulfanylcarbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate has a molecular weight of 561.75 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 19-cyclohexyl-5-methoxy-15-[[methyl(propan-2-yl)amino]sulfanylcarbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate is sourced from PubChem (CID 143584699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).