(10R,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 129153403

IUPAC(10R,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-LQEFKDDSSA-N
MW442.46 g/mol
LogP1.70
Rot. Bonds6

About (10R,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

(10R,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 129153403) has the molecular formula C22H27N4O4P and a molecular weight of 442.46 g/mol. Its IUPAC name is (10R,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(10R,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 CID129153403
Molecular FormulaC22H27N4O4P
Molecular Weight442.46 g/mol
Exact Mass442.18
IUPAC Name(10R,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-LQEFKDDSSA-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 (10R,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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Related Compounds

(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
(10S,16S)-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 129153400
(10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane
CID 157171108
(10S,15S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
CID 89472933
(1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide
CID 130276740
[6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-(methylamino)acetate
CID 75577427
N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane
CID 143931373
ethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione
CID 159232495
(16S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 126507048
butyl 2-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethoxycarbonyloxy]acetate
CID 70143538
(10R)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 130237708
(10S,15S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
CID 66594502

Frequently Asked Questions

What is the IUPAC name of (10R,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 (10R,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 129153403) is (10R,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 (10R,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 (10R,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 (10R,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-LQEFKDDSSA-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 (10R,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?
(10R,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 (10R,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 129153403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).