2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate

C29H29I2N3O6 — CID 147345642

IUPAC2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate
SMILESCC1(C)CCC2=C(O1)c1ccccc1/C(=N/c1ccc(C(=O)OCCNC(=O)CCC(NI)C(=O)I)cc1)C2=O
InChIInChI=1S/C29H29I2N3O6/c1-29(2)14-13-21-25(36)24(19-5-3-4-6-20(19)26(21)40-29)33-18-9-7-17(8-10-18)28(38)39-16-15-32-23(35)12-11-22(34-31)27(30)37/h3-10,22,34H,11-16H2,1-2H3,(H,32,35)/b33-24-
InChIKeyDEJMSEZTEMPFJI-GIBOGKFOSA-N
MW769.37 g/mol
LogP5.01
Rot. Bonds10

About 2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate

2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate (PubChem CID 147345642) has the molecular formula C29H29I2N3O6 and a molecular weight of 769.37 g/mol. Its IUPAC name is 2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate.

Molecular Properties

Compound Name2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate
PubChem CID147345642
Molecular FormulaC29H29I2N3O6
Molecular Weight769.37 g/mol
Exact Mass769.01
IUPAC Name2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate
SMILESCC1(C)CCC2=C(O1)c1ccccc1/C(=N/c1ccc(C(=O)OCCNC(=O)CCC(NI)C(=O)I)cc1)C2=O
InChIInChI=1S/C29H29I2N3O6/c1-29(2)14-13-21-25(36)24(19-5-3-4-6-20(19)26(21)40-29)33-18-9-7-17(8-10-18)28(38)39-16-15-32-23(35)12-11-22(34-31)27(30)37/h3-10,22,34H,11-16H2,1-2H3,(H,32,35)/b33-24-
InChIKeyDEJMSEZTEMPFJI-GIBOGKFOSA-N
XLogP5.01
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.37
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate?
The IUPAC name of 2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate (CID 147345642) is 2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate.
What is the SMILES notation for 2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate?
The canonical SMILES for 2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate is CC1(C)CCC2=C(O1)c1ccccc1/C(=N/c1ccc(C(=O)OCCNC(=O)CCC(NI)C(=O)I)cc1)C2=O.
What is the InChIKey of 2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate?
The InChIKey is DEJMSEZTEMPFJI-GIBOGKFOSA-N. The full InChI is InChI=1S/C29H29I2N3O6/c1-29(2)14-13-21-25(36)24(19-5-3-4-6-20(19)26(21)40-29)33-18-9-7-17(8-10-18)28(38)39-16-15-32-23(35)12-11-22(34-31)27(30)37/h3-10,22,34H,11-16H2,1-2H3,(H,32,35)/b33-24-.
What are the key properties of 2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate?
2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate has a molecular weight of 769.37 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate is sourced from PubChem (CID 147345642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).