prop-1-en-2-yl (1S)-8-[19-cyclohexyl-15-(cyclopropylsulfonylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate

C40H46N4O7S — CID 89241678

About prop-1-en-2-yl (1S)-8-[19-cyclohexyl-15-(cyclopropylsulfonylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate

prop-1-en-2-yl (1S)-8-[19-cyclohexyl-15-(cyclopropylsulfonylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 89241678) has the molecular formula C40H46N4O7S and a molecular weight of 726.90 g/mol. Its IUPAC name is prop-1-en-2-yl (1S)-8-[19-cyclohexyl-15-(cyclopropylsulfonylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: prop-1-en-2-yl (1S)-8-[19-cyclohexyl-15-(cyclopropylsulfonylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 89241678
• Molecular Formula: C40H46N4O7S
• Molecular Weight: 726.90 g/mol
• Exact Mass: 726.31
• IUPAC Name: prop-1-en-2-yl (1S)-8-[19-cyclohexyl-15-(cyclopropylsulfonylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
• SMILES: C=C(C)OC(=O)N1CCC2CN(C(=O)C34CC3c3cc(OC)ccc3-c3c(C5CCCCC5)c5ccc(C(=O)NS(=O)(=O)C6CC6)cc5n3C4)[C@@H]2C1
• InChI: InChI=1S/C40H46N4O7S/c1-23(2)51-39(47)42-16-15-26-20-43(34(26)21-42)38(46)40-19-32(40)31-18-27(50-3)10-14-29(31)36-35(24-7-5-4-6-8-24)30-13-9-25(17-33(30)44(36)22-40)37(45)41-52(48,49)28-11-12-28/h9-10,13-14,17-18,24,26,28,32,34H,1,4-8,11-12,15-16,19-22H2,2-3H3,(H,41,45)/t26?,32?,34-,40?/m1/s1
• InChIKey: ZJWRMUXIGDRCLN-NBXVNPMDSA-N
• XLogP: 6.28
• TPSA: 127.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.90
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl (1S)-8-[19-cyclohexyl-15-(cyclopropylsulfonylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of prop-1-en-2-yl (1S)-8-[19-cyclohexyl-15-(cyclopropylsulfonylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (CID 89241678) is prop-1-en-2-yl (1S)-8-[19-cyclohexyl-15-(cyclopropylsulfonylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for prop-1-en-2-yl (1S)-8-[19-cyclohexyl-15-(cyclopropylsulfonylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for prop-1-en-2-yl (1S)-8-[19-cyclohexyl-15-(cyclopropylsulfonylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is C=C(C)OC(=O)N1CCC2CN(C(=O)C34CC3c3cc(OC)ccc3-c3c(C5CCCCC5)c5ccc(C(=O)NS(=O)(=O)C6CC6)cc5n3C4)[C@@H]2C1.

What is the InChIKey of prop-1-en-2-yl (1S)-8-[19-cyclohexyl-15-(cyclopropylsulfonylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is ZJWRMUXIGDRCLN-NBXVNPMDSA-N. The full InChI is InChI=1S/C40H46N4O7S/c1-23(2)51-39(47)42-16-15-26-20-43(34(26)21-42)38(46)40-19-32(40)31-18-27(50-3)10-14-29(31)36-35(24-7-5-4-6-8-24)30-13-9-25(17-33(30)44(36)22-40)37(45)41-52(48,49)28-11-12-28/h9-10,13-14,17-18,24,26,28,32,34H,1,4-8,11-12,15-16,19-22H2,2-3H3,(H,41,45)/t26?,32?,34-,40?/m1/s1.

What are the key properties of prop-1-en-2-yl (1S)-8-[19-cyclohexyl-15-(cyclopropylsulfonylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?

prop-1-en-2-yl (1S)-8-[19-cyclohexyl-15-(cyclopropylsulfonylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 726.90 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-en-2-yl (1S)-8-[19-cyclohexyl-15-(cyclopropylsulfonylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 89241678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).