(10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide

C22H27N4O4P — CID 130272555

IUPAC(10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide
SMILESC=C/C(=C\C=C/C)CNC(=O)c1cn2c(c(OP)c1=O)C(=O)N1C[C@@H]3CCCN3[C@@H]1C2
InChIInChI=1S/C22H27N4O4P/c1-3-5-7-14(4-2)10-23-21(28)16-12-24-13-17-25-9-6-8-15(25)11-26(17)22(29)18(24)20(30-31)19(16)27/h3-5,7,12,15,17H,2,6,8-11,13,31H2,1H3,(H,23,28)/b5-3-,14-7+/t15-,17-/m0/s1
InChIKeyFWVDUBVCDVXDQO-QGIGHEOWSA-N
MW442.46 g/mol
LogP1.70
Rot. Bonds6

About (10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide

(10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide (PubChem CID 130272555) has the molecular formula C22H27N4O4P and a molecular weight of 442.46 g/mol. Its IUPAC name is (10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide.

Molecular Properties

Compound Name(10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide
PubChem CID130272555
Molecular FormulaC22H27N4O4P
Molecular Weight442.46 g/mol
Exact Mass442.18
IUPAC Name(10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide
SMILESC=C/C(=C\C=C/C)CNC(=O)c1cn2c(c(OP)c1=O)C(=O)N1C[C@@H]3CCCN3[C@@H]1C2
InChIInChI=1S/C22H27N4O4P/c1-3-5-7-14(4-2)10-23-21(28)16-12-24-13-17-25-9-6-8-15(25)11-26(17)22(29)18(24)20(30-31)19(16)27/h3-5,7,12,15,17H,2,6,8-11,13,31H2,1H3,(H,23,28)/b5-3-,14-7+/t15-,17-/m0/s1
InChIKeyFWVDUBVCDVXDQO-QGIGHEOWSA-N
XLogP1.70
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide?
The IUPAC name of (10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide (CID 130272555) is (10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide.
What is the SMILES notation for (10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide?
The canonical SMILES for (10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide is C=C/C(=C\C=C/C)CNC(=O)c1cn2c(c(OP)c1=O)C(=O)N1C[C@@H]3CCCN3[C@@H]1C2.
What is the InChIKey of (10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide?
The InChIKey is FWVDUBVCDVXDQO-QGIGHEOWSA-N. The full InChI is InChI=1S/C22H27N4O4P/c1-3-5-7-14(4-2)10-23-21(28)16-12-24-13-17-25-9-6-8-15(25)11-26(17)22(29)18(24)20(30-31)19(16)27/h3-5,7,12,15,17H,2,6,8-11,13,31H2,1H3,(H,23,28)/b5-3-,14-7+/t15-,17-/m0/s1.
What are the key properties of (10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide?
(10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide has a molecular weight of 442.46 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide is sourced from PubChem (CID 130272555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).