2-hydroxyethyl (15S,19S)-15-ethyl-5-(3-methoxypropylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate

C26H35N3O6S — CID 10720688

IUPAC2-hydroxyethyl (15S,19S)-15-ethyl-5-(3-methoxypropylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate
SMILESCC[C@@]12C=C(C(=O)OCCO)n3c4c(c5cc(S(=O)(=O)NCCCOC)ccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C26H35N3O6S/c1-3-26-9-4-11-28-12-8-19-20-16-18(36(32,33)27-10-5-14-34-2)6-7-21(20)29(23(19)24(26)28)22(17-26)25(31)35-15-13-30/h6-7,16-17,24,27,30H,3-5,8-15H2,1-2H3/t24-,26+/m1/s1
InChIKeyIPVMFDORBDWUKY-RSXGOPAZSA-N
MW517.65 g/mol
LogP2.44
Rot. Bonds10

About 2-hydroxyethyl (15S,19S)-15-ethyl-5-(3-methoxypropylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate

2-hydroxyethyl (15S,19S)-15-ethyl-5-(3-methoxypropylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate (PubChem CID 10720688) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-hydroxyethyl (15S,19S)-15-ethyl-5-(3-methoxypropylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl (15S,19S)-15-ethyl-5-(3-methoxypropylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate
PubChem CID10720688
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC Name2-hydroxyethyl (15S,19S)-15-ethyl-5-(3-methoxypropylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate
SMILESCC[C@@]12C=C(C(=O)OCCO)n3c4c(c5cc(S(=O)(=O)NCCCOC)ccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C26H35N3O6S/c1-3-26-9-4-11-28-12-8-19-20-16-18(36(32,33)27-10-5-14-34-2)6-7-21(20)29(23(19)24(26)28)22(17-26)25(31)35-15-13-30/h6-7,16-17,24,27,30H,3-5,8-15H2,1-2H3/t24-,26+/m1/s1
InChIKeyIPVMFDORBDWUKY-RSXGOPAZSA-N
XLogP2.44
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-hydroxyethyl (15S,19S)-15-ethyl-5-(3-methoxypropylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (15S,19S)-15-ethyl-5-(3-methoxypropylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate?
The IUPAC name of 2-hydroxyethyl (15S,19S)-15-ethyl-5-(3-methoxypropylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate (CID 10720688) is 2-hydroxyethyl (15S,19S)-15-ethyl-5-(3-methoxypropylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate.
What is the SMILES notation for 2-hydroxyethyl (15S,19S)-15-ethyl-5-(3-methoxypropylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate?
The canonical SMILES for 2-hydroxyethyl (15S,19S)-15-ethyl-5-(3-methoxypropylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate is CC[C@@]12C=C(C(=O)OCCO)n3c4c(c5cc(S(=O)(=O)NCCCOC)ccc53)CCN(CCC1)[C@H]42.
What is the InChIKey of 2-hydroxyethyl (15S,19S)-15-ethyl-5-(3-methoxypropylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate?
The InChIKey is IPVMFDORBDWUKY-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-3-26-9-4-11-28-12-8-19-20-16-18(36(32,33)27-10-5-14-34-2)6-7-21(20)29(23(19)24(26)28)22(17-26)25(31)35-15-13-30/h6-7,16-17,24,27,30H,3-5,8-15H2,1-2H3/t24-,26+/m1/s1.
What are the key properties of 2-hydroxyethyl (15S,19S)-15-ethyl-5-(3-methoxypropylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate?
2-hydroxyethyl (15S,19S)-15-ethyl-5-(3-methoxypropylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate has a molecular weight of 517.65 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (15S,19S)-15-ethyl-5-(3-methoxypropylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate is sourced from PubChem (CID 10720688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).