2-amino-N-[(E)-[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylideneamino]acetamide

C29H19N5O5 — CID 45253893

IUPAC2-amino-N-[(E)-[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylideneamino]acetamide
SMILESNCC(=O)N/N=C/c1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccccc2)C4=O)cc1
InChIInChI=1S/C29H19N5O5/c30-14-23(35)32-31-15-16-6-8-18(9-7-16)34-28(38)21-12-10-19-24-20(11-13-22(25(21)24)29(34)39)27(37)33(26(19)36)17-4-2-1-3-5-17/h1-13,15H,14,30H2,(H,32,35)/b31-15+
InChIKeyRKDHYCAJGLMFHI-IBBHUPRXSA-N
MW517.50 g/mol
LogP2.85
Rot. Bonds5

About 2-amino-N-[(E)-[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylideneamino]acetamide

2-amino-N-[(E)-[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylideneamino]acetamide (PubChem CID 45253893) has the molecular formula C29H19N5O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is 2-amino-N-[(E)-[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-amino-N-[(E)-[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylideneamino]acetamide
PubChem CID45253893
Molecular FormulaC29H19N5O5
Molecular Weight517.50 g/mol
Exact Mass517.14
IUPAC Name2-amino-N-[(E)-[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylideneamino]acetamide
SMILESNCC(=O)N/N=C/c1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccccc2)C4=O)cc1
InChIInChI=1S/C29H19N5O5/c30-14-23(35)32-31-15-16-6-8-18(9-7-16)34-28(38)21-12-10-19-24-20(11-13-22(25(21)24)29(34)39)27(37)33(26(19)36)17-4-2-1-3-5-17/h1-13,15H,14,30H2,(H,32,35)/b31-15+
InChIKeyRKDHYCAJGLMFHI-IBBHUPRXSA-N
XLogP2.85
TPSA142.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-amino-N-[(E)-[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylideneamino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(E)-[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-amino-N-[(E)-[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylideneamino]acetamide (CID 45253893) is 2-amino-N-[(E)-[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-amino-N-[(E)-[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-amino-N-[(E)-[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylideneamino]acetamide is NCC(=O)N/N=C/c1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccccc2)C4=O)cc1.
What is the InChIKey of 2-amino-N-[(E)-[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylideneamino]acetamide?
The InChIKey is RKDHYCAJGLMFHI-IBBHUPRXSA-N. The full InChI is InChI=1S/C29H19N5O5/c30-14-23(35)32-31-15-16-6-8-18(9-7-16)34-28(38)21-12-10-19-24-20(11-13-22(25(21)24)29(34)39)27(37)33(26(19)36)17-4-2-1-3-5-17/h1-13,15H,14,30H2,(H,32,35)/b31-15+.
What are the key properties of 2-amino-N-[(E)-[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylideneamino]acetamide?
2-amino-N-[(E)-[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylideneamino]acetamide has a molecular weight of 517.50 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(E)-[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 45253893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).