benzyl (3S)-4-[19-cyclohexyl-15-(hydroxycarbamoyl)-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-ethylpiperazine-1-carboxylate

C41H46N4O6 — CID 89323079

About benzyl (3S)-4-[19-cyclohexyl-15-(hydroxycarbamoyl)-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-ethylpiperazine-1-carboxylate

benzyl (3S)-4-[19-cyclohexyl-15-(hydroxycarbamoyl)-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-ethylpiperazine-1-carboxylate (PubChem CID 89323079) has the molecular formula C41H46N4O6 and a molecular weight of 690.84 g/mol. Its IUPAC name is benzyl (3S)-4-[19-cyclohexyl-15-(hydroxycarbamoyl)-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-ethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3S)-4-[19-cyclohexyl-15-(hydroxycarbamoyl)-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-ethylpiperazine-1-carboxylate
• PubChem CID: 89323079
• Molecular Formula: C41H46N4O6
• Molecular Weight: 690.84 g/mol
• Exact Mass: 690.34
• IUPAC Name: benzyl (3S)-4-[19-cyclohexyl-15-(hydroxycarbamoyl)-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-ethylpiperazine-1-carboxylate
• SMILES: CC[C@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)C12CC1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NO)cc3n1C2
• InChI: InChI=1S/C41H46N4O6/c1-3-29-23-43(40(48)51-24-26-10-6-4-7-11-26)18-19-44(29)39(47)41-22-34(41)33-21-30(50-2)15-17-31(33)37-36(27-12-8-5-9-13-27)32-16-14-28(38(46)42-49)20-35(32)45(37)25-41/h4,6-7,10-11,14-17,20-21,27,29,34,49H,3,5,8-9,12-13,18-19,22-25H2,1-2H3,(H,42,46)/t29-,34?,41?/m0/s1
• InChIKey: AQOYXGRDWIYDLG-JWNGSWPUSA-N
• XLogP: 7.23
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.84
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[19-cyclohexyl-15-(hydroxycarbamoyl)-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-ethylpiperazine-1-carboxylate?

The IUPAC name of benzyl (3S)-4-[19-cyclohexyl-15-(hydroxycarbamoyl)-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-ethylpiperazine-1-carboxylate (CID 89323079) is benzyl (3S)-4-[19-cyclohexyl-15-(hydroxycarbamoyl)-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-ethylpiperazine-1-carboxylate.

What is the SMILES notation for benzyl (3S)-4-[19-cyclohexyl-15-(hydroxycarbamoyl)-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-ethylpiperazine-1-carboxylate?

The canonical SMILES for benzyl (3S)-4-[19-cyclohexyl-15-(hydroxycarbamoyl)-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-ethylpiperazine-1-carboxylate is CC[C@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)C12CC1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NO)cc3n1C2.

What is the InChIKey of benzyl (3S)-4-[19-cyclohexyl-15-(hydroxycarbamoyl)-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-ethylpiperazine-1-carboxylate?

The InChIKey is AQOYXGRDWIYDLG-JWNGSWPUSA-N. The full InChI is InChI=1S/C41H46N4O6/c1-3-29-23-43(40(48)51-24-26-10-6-4-7-11-26)18-19-44(29)39(47)41-22-34(41)33-21-30(50-2)15-17-31(33)37-36(27-12-8-5-9-13-27)32-16-14-28(38(46)42-49)20-35(32)45(37)25-41/h4,6-7,10-11,14-17,20-21,27,29,34,49H,3,5,8-9,12-13,18-19,22-25H2,1-2H3,(H,42,46)/t29-,34?,41?/m0/s1.

What are the key properties of benzyl (3S)-4-[19-cyclohexyl-15-(hydroxycarbamoyl)-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-ethylpiperazine-1-carboxylate?

benzyl (3S)-4-[19-cyclohexyl-15-(hydroxycarbamoyl)-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-ethylpiperazine-1-carboxylate has a molecular weight of 690.84 g/mol, XLogP of 7.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-4-[19-cyclohexyl-15-(hydroxycarbamoyl)-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-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 89323079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).