1-cyclobutyl-6-[5-[5-oxo-5-(2-sulfanylcyclobutyl)pentyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]hexane-1,6-dione

C34H42N4O3S — CID 166755391

IUPAC1-cyclobutyl-6-[5-[5-oxo-5-(2-sulfanylcyclobutyl)pentyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]hexane-1,6-dione
SMILESO=C(CCCCC(=O)N1Cc2ccccc2C2=C(c3ccccc31)N(CCCCC(=O)C1CCC1S)NN2)C1CCC1
InChIInChI=1S/C34H42N4O3S/c39-29(23-11-9-12-23)16-5-6-18-32(41)37-22-24-10-1-2-13-25(24)33-34(26-14-3-4-15-28(26)37)38(36-35-33)21-8-7-17-30(40)27-19-20-31(27)42/h1-4,10,13-15,23,27,31,35-36,42H,5-9,11-12,16-22H2
InChIKeySBVXKCXAALRYNW-UHFFFAOYSA-N
MW586.80 g/mol
LogP6.06
Rot. Bonds12

About 1-cyclobutyl-6-[5-[5-oxo-5-(2-sulfanylcyclobutyl)pentyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]hexane-1,6-dione

1-cyclobutyl-6-[5-[5-oxo-5-(2-sulfanylcyclobutyl)pentyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]hexane-1,6-dione (PubChem CID 166755391) has the molecular formula C34H42N4O3S and a molecular weight of 586.80 g/mol. Its IUPAC name is 1-cyclobutyl-6-[5-[5-oxo-5-(2-sulfanylcyclobutyl)pentyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]hexane-1,6-dione.

Molecular Properties

Compound Name1-cyclobutyl-6-[5-[5-oxo-5-(2-sulfanylcyclobutyl)pentyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]hexane-1,6-dione
PubChem CID166755391
Molecular FormulaC34H42N4O3S
Molecular Weight586.80 g/mol
Exact Mass586.30
IUPAC Name1-cyclobutyl-6-[5-[5-oxo-5-(2-sulfanylcyclobutyl)pentyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]hexane-1,6-dione
SMILESO=C(CCCCC(=O)N1Cc2ccccc2C2=C(c3ccccc31)N(CCCCC(=O)C1CCC1S)NN2)C1CCC1
InChIInChI=1S/C34H42N4O3S/c39-29(23-11-9-12-23)16-5-6-18-32(41)37-22-24-10-1-2-13-25(24)33-34(26-14-3-4-15-28(26)37)38(36-35-33)21-8-7-17-30(40)27-19-20-31(27)42/h1-4,10,13-15,23,27,31,35-36,42H,5-9,11-12,16-22H2
InChIKeySBVXKCXAALRYNW-UHFFFAOYSA-N
XLogP6.06
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-[5-[5-oxo-5-(2-sulfanylcyclobutyl)pentyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]hexane-1,6-dione?
The IUPAC name of 1-cyclobutyl-6-[5-[5-oxo-5-(2-sulfanylcyclobutyl)pentyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]hexane-1,6-dione (CID 166755391) is 1-cyclobutyl-6-[5-[5-oxo-5-(2-sulfanylcyclobutyl)pentyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]hexane-1,6-dione.
What is the SMILES notation for 1-cyclobutyl-6-[5-[5-oxo-5-(2-sulfanylcyclobutyl)pentyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]hexane-1,6-dione?
The canonical SMILES for 1-cyclobutyl-6-[5-[5-oxo-5-(2-sulfanylcyclobutyl)pentyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]hexane-1,6-dione is O=C(CCCCC(=O)N1Cc2ccccc2C2=C(c3ccccc31)N(CCCCC(=O)C1CCC1S)NN2)C1CCC1.
What is the InChIKey of 1-cyclobutyl-6-[5-[5-oxo-5-(2-sulfanylcyclobutyl)pentyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]hexane-1,6-dione?
The InChIKey is SBVXKCXAALRYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O3S/c39-29(23-11-9-12-23)16-5-6-18-32(41)37-22-24-10-1-2-13-25(24)33-34(26-14-3-4-15-28(26)37)38(36-35-33)21-8-7-17-30(40)27-19-20-31(27)42/h1-4,10,13-15,23,27,31,35-36,42H,5-9,11-12,16-22H2.
What are the key properties of 1-cyclobutyl-6-[5-[5-oxo-5-(2-sulfanylcyclobutyl)pentyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]hexane-1,6-dione?
1-cyclobutyl-6-[5-[5-oxo-5-(2-sulfanylcyclobutyl)pentyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]hexane-1,6-dione has a molecular weight of 586.80 g/mol, XLogP of 6.06, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-[5-[5-oxo-5-(2-sulfanylcyclobutyl)pentyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]hexane-1,6-dione is sourced from PubChem (CID 166755391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).