10-[(2S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dihydropyrrole-1-carbonyl]-19-cyclohexyl-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-15-carboxamide;N,N-dimethylthiohydroxylamine;ethane

C45H59N5O3S — CID 143584643

About 10-[(2S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dihydropyrrole-1-carbonyl]-19-cyclohexyl-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-15-carboxamide;N,N-dimethylthiohydroxylamine;ethane

10-[(2S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dihydropyrrole-1-carbonyl]-19-cyclohexyl-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-15-carboxamide;N,N-dimethylthiohydroxylamine;ethane (PubChem CID 143584643) has the molecular formula C45H59N5O3S and a molecular weight of 750.07 g/mol. Its IUPAC name is 10-[(2S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dihydropyrrole-1-carbonyl]-19-cyclohexyl-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-15-carboxamide;N,N-dimethylthiohydroxylamine;ethane.

Molecular Properties

• Compound Name: 10-[(2S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dihydropyrrole-1-carbonyl]-19-cyclohexyl-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-15-carboxamide;N,N-dimethylthiohydroxylamine;ethane
• PubChem CID: 143584643
• Molecular Formula: C45H59N5O3S
• Molecular Weight: 750.07 g/mol
• Exact Mass: 749.43
• IUPAC Name: 10-[(2S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dihydropyrrole-1-carbonyl]-19-cyclohexyl-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-15-carboxamide;N,N-dimethylthiohydroxylamine;ethane
• SMILES: CC.CCN(Cc1ccccc1)C[C@@H]1CC=CN1C(=O)C12CC1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(N)=O)cc3n1C2.CN(C)S
• InChI: InChI=1S/C41H46N4O3.C2H7NS.C2H6/c1-3-43(24-27-11-6-4-7-12-27)25-30-15-10-20-44(30)40(47)41-23-35(41)34-22-31(48-2)17-19-32(34)38-37(28-13-8-5-9-14-28)33-18-16-29(39(42)46)21-36(33)45(38)26-41;1-3(2)4;1-2/h4,6-7,10-12,16-22,28,30,35H,3,5,8-9,13-15,23-26H2,1-2H3,(H2,42,46);4H,1-2H3;1-2H3/t30-,35?,41?;;/m0../s1
• InChIKey: KJRRDUSOZVTMQY-YPANWBBDSA-N
• XLogP: 9.01
• TPSA: 84.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.07
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[(2S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dihydropyrrole-1-carbonyl]-19-cyclohexyl-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-15-carboxamide;N,N-dimethylthiohydroxylamine;ethane?

The IUPAC name of 10-[(2S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dihydropyrrole-1-carbonyl]-19-cyclohexyl-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-15-carboxamide;N,N-dimethylthiohydroxylamine;ethane (CID 143584643) is 10-[(2S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dihydropyrrole-1-carbonyl]-19-cyclohexyl-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-15-carboxamide;N,N-dimethylthiohydroxylamine;ethane.

What is the SMILES notation for 10-[(2S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dihydropyrrole-1-carbonyl]-19-cyclohexyl-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-15-carboxamide;N,N-dimethylthiohydroxylamine;ethane?

The canonical SMILES for 10-[(2S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dihydropyrrole-1-carbonyl]-19-cyclohexyl-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-15-carboxamide;N,N-dimethylthiohydroxylamine;ethane is CC.CCN(Cc1ccccc1)C[C@@H]1CC=CN1C(=O)C12CC1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(N)=O)cc3n1C2.CN(C)S.

What is the InChIKey of 10-[(2S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dihydropyrrole-1-carbonyl]-19-cyclohexyl-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-15-carboxamide;N,N-dimethylthiohydroxylamine;ethane?

The InChIKey is KJRRDUSOZVTMQY-YPANWBBDSA-N. The full InChI is InChI=1S/C41H46N4O3.C2H7NS.C2H6/c1-3-43(24-27-11-6-4-7-12-27)25-30-15-10-20-44(30)40(47)41-23-35(41)34-22-31(48-2)17-19-32(34)38-37(28-13-8-5-9-14-28)33-18-16-29(39(42)46)21-36(33)45(38)26-41;1-3(2)4;1-2/h4,6-7,10-12,16-22,28,30,35H,3,5,8-9,13-15,23-26H2,1-2H3,(H2,42,46);4H,1-2H3;1-2H3/t30-,35?,41?;;/m0../s1.

What are the key properties of 10-[(2S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dihydropyrrole-1-carbonyl]-19-cyclohexyl-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-15-carboxamide;N,N-dimethylthiohydroxylamine;ethane?

10-[(2S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dihydropyrrole-1-carbonyl]-19-cyclohexyl-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-15-carboxamide;N,N-dimethylthiohydroxylamine;ethane has a molecular weight of 750.07 g/mol, XLogP of 9.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(2S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dihydropyrrole-1-carbonyl]-19-cyclohexyl-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-15-carboxamide;N,N-dimethylthiohydroxylamine;ethane is sourced from PubChem (CID 143584643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).