(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

C24H29N4O4P — CID 129153400

IUPAC(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
SMILESC=C/C=C\C=C(/C=C)CNC(=O)c1cn2c(c(OP)c1=O)C(=O)N1C[C@@H]3CCCCN3[C@@H]1C2
InChIInChI=1S/C24H29N4O4P/c1-3-5-6-9-16(4-2)12-25-23(30)18-14-26-15-19-27-11-8-7-10-17(27)13-28(19)24(31)20(26)22(32-33)21(18)29/h3-6,9,14,17,19H,1-2,7-8,10-13,15,33H2,(H,25,30)/b6-5-,16-9+/t17-,19-/m0/s1
InChIKeyIQCWTYLOMGLKNJ-YEYIUCBGSA-N
MW468.49 g/mol
LogP2.25
Rot. Bonds7

About (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

(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 (PubChem CID 129153400) has the molecular formula C24H29N4O4P and a molecular weight of 468.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129153400
Molecular FormulaC24H29N4O4P
Molecular Weight468.49 g/mol
Exact Mass468.19
IUPAC Name(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
SMILESC=C/C=C\C=C(/C=C)CNC(=O)c1cn2c(c(OP)c1=O)C(=O)N1C[C@@H]3CCCCN3[C@@H]1C2
InChIInChI=1S/C24H29N4O4P/c1-3-5-6-9-16(4-2)12-25-23(30)18-14-26-15-19-27-11-8-7-10-17(27)13-28(19)24(31)20(26)22(32-33)21(18)29/h3-6,9,14,17,19H,1-2,7-8,10-13,15,33H2,(H,25,30)/b6-5-,16-9+/t17-,19-/m0/s1
InChIKeyIQCWTYLOMGLKNJ-YEYIUCBGSA-N
XLogP2.25
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.25
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,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 with MolForge

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Related Compounds

(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
(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-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
(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
(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
[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
(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
[(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]oxymethyl (4-nitrophenyl) carbonate
CID 67161868
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C=C\C=C(/C=C)CNC(=O)c1cn2c(c(OP)c1=O)C(=O)N1C[C@@H]3CCCCN3[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is IQCWTYLOMGLKNJ-YEYIUCBGSA-N. The full InChI is InChI=1S/C24H29N4O4P/c1-3-5-6-9-16(4-2)12-25-23(30)18-14-26-15-19-27-11-8-7-10-17(27)13-28(19)24(31)20(26)22(32-33)21(18)29/h3-6,9,14,17,19H,1-2,7-8,10-13,15,33H2,(H,25,30)/b6-5-,16-9+/t17-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.49 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129153400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).