(13S,16S)-15-cyclohexyl-12-pentanoyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione

C27H32N2O5 — CID 132918072

IUPAC(13S,16S)-15-cyclohexyl-12-pentanoyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione
SMILESCCCCC(=O)N1Cc2cc3c(cc2C24C=CC(=O)C[C@@H]2N(C2CCCCC2)C(=O)[C@@H]14)OCO3
InChIInChI=1S/C27H32N2O5/c1-2-3-9-24(31)28-15-17-12-21-22(34-16-33-21)14-20(17)27-11-10-19(30)13-23(27)29(26(32)25(27)28)18-7-5-4-6-8-18/h10-12,14,18,23,25H,2-9,13,15-16H2,1H3/t23-,25+,27?/m0/s1
InChIKeyUJAIESZFOKNIHH-UAXORVEISA-N
MW464.56 g/mol
LogP3.63
Rot. Bonds4

About (13S,16S)-15-cyclohexyl-12-pentanoyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione

(13S,16S)-15-cyclohexyl-12-pentanoyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione (PubChem CID 132918072) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (13S,16S)-15-cyclohexyl-12-pentanoyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione.

Molecular Properties

Compound Name(13S,16S)-15-cyclohexyl-12-pentanoyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione
PubChem CID132918072
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(13S,16S)-15-cyclohexyl-12-pentanoyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione
SMILESCCCCC(=O)N1Cc2cc3c(cc2C24C=CC(=O)C[C@@H]2N(C2CCCCC2)C(=O)[C@@H]14)OCO3
InChIInChI=1S/C27H32N2O5/c1-2-3-9-24(31)28-15-17-12-21-22(34-16-33-21)14-20(17)27-11-10-19(30)13-23(27)29(26(32)25(27)28)18-7-5-4-6-8-18/h10-12,14,18,23,25H,2-9,13,15-16H2,1H3/t23-,25+,27?/m0/s1
InChIKeyUJAIESZFOKNIHH-UAXORVEISA-N
XLogP3.63
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (13S,16S)-15-cyclohexyl-12-pentanoyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S,16S)-15-cyclohexyl-12-pentanoyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione?
The IUPAC name of (13S,16S)-15-cyclohexyl-12-pentanoyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione (CID 132918072) is (13S,16S)-15-cyclohexyl-12-pentanoyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione.
What is the SMILES notation for (13S,16S)-15-cyclohexyl-12-pentanoyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione?
The canonical SMILES for (13S,16S)-15-cyclohexyl-12-pentanoyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione is CCCCC(=O)N1Cc2cc3c(cc2C24C=CC(=O)C[C@@H]2N(C2CCCCC2)C(=O)[C@@H]14)OCO3.
What is the InChIKey of (13S,16S)-15-cyclohexyl-12-pentanoyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione?
The InChIKey is UJAIESZFOKNIHH-UAXORVEISA-N. The full InChI is InChI=1S/C27H32N2O5/c1-2-3-9-24(31)28-15-17-12-21-22(34-16-33-21)14-20(17)27-11-10-19(30)13-23(27)29(26(32)25(27)28)18-7-5-4-6-8-18/h10-12,14,18,23,25H,2-9,13,15-16H2,1H3/t23-,25+,27?/m0/s1.
What are the key properties of (13S,16S)-15-cyclohexyl-12-pentanoyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione?
(13S,16S)-15-cyclohexyl-12-pentanoyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione has a molecular weight of 464.56 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,16S)-15-cyclohexyl-12-pentanoyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione is sourced from PubChem (CID 132918072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).