tert-butyl (8S,10R)-19-cyclohexyl-5-methoxy-10-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate

C37H49N3O5 — CID 58244858

About tert-butyl (8S,10R)-19-cyclohexyl-5-methoxy-10-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate

tert-butyl (8S,10R)-19-cyclohexyl-5-methoxy-10-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate (PubChem CID 58244858) has the molecular formula C37H49N3O5 and a molecular weight of 615.82 g/mol. Its IUPAC name is tert-butyl (8S,10R)-19-cyclohexyl-5-methoxy-10-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (8S,10R)-19-cyclohexyl-5-methoxy-10-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate
• PubChem CID: 58244858
• Molecular Formula: C37H49N3O5
• Molecular Weight: 615.82 g/mol
• Exact Mass: 615.37
• IUPAC Name: tert-butyl (8S,10R)-19-cyclohexyl-5-methoxy-10-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate
• SMILES: CNCCOCCN(C)C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n1C2
• InChI: InChI=1S/C37H49N3O5/c1-36(2,3)45-34(41)25-12-14-28-31(20-25)40-23-37(35(42)39(5)17-19-44-18-16-38-4)22-30(37)29-21-26(43-6)13-15-27(29)33(40)32(28)24-10-8-7-9-11-24/h12-15,20-21,24,30,38H,7-11,16-19,22-23H2,1-6H3/t30-,37-/m0/s1
• InChIKey: ISQMKSSXGDTBBS-WLFXDIPCSA-N
• XLogP: 6.50
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.82
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8S,10R)-19-cyclohexyl-5-methoxy-10-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate?

The IUPAC name of tert-butyl (8S,10R)-19-cyclohexyl-5-methoxy-10-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate (CID 58244858) is tert-butyl (8S,10R)-19-cyclohexyl-5-methoxy-10-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate.

What is the SMILES notation for tert-butyl (8S,10R)-19-cyclohexyl-5-methoxy-10-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate?

The canonical SMILES for tert-butyl (8S,10R)-19-cyclohexyl-5-methoxy-10-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate is CNCCOCCN(C)C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n1C2.

What is the InChIKey of tert-butyl (8S,10R)-19-cyclohexyl-5-methoxy-10-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate?

The InChIKey is ISQMKSSXGDTBBS-WLFXDIPCSA-N. The full InChI is InChI=1S/C37H49N3O5/c1-36(2,3)45-34(41)25-12-14-28-31(20-25)40-23-37(35(42)39(5)17-19-44-18-16-38-4)22-30(37)29-21-26(43-6)13-15-27(29)33(40)32(28)24-10-8-7-9-11-24/h12-15,20-21,24,30,38H,7-11,16-19,22-23H2,1-6H3/t30-,37-/m0/s1.

What are the key properties of tert-butyl (8S,10R)-19-cyclohexyl-5-methoxy-10-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate?

tert-butyl (8S,10R)-19-cyclohexyl-5-methoxy-10-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate has a molecular weight of 615.82 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (8S,10R)-19-cyclohexyl-5-methoxy-10-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate is sourced from PubChem (CID 58244858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).