2-[2-[[[(5Z,7Z)-3-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid

C33H32N6O7 — CID 90291232

IUPAC2-[2-[[[(5Z,7Z)-3-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid
SMILESCC1C/C=C(C(=O)N(CC(=O)O)Cc2ccccc2CC(=O)O)\C=C/c2cc(OC(=O)c3ccc(/N=C(/N)N=NN)cc3)ccc21
InChIInChI=1S/C33H32N6O7/c1-20-6-7-21(31(44)39(19-30(42)43)18-25-5-3-2-4-23(25)17-29(40)41)8-9-24-16-27(14-15-28(20)24)46-32(45)22-10-12-26(13-11-22)36-33(34)37-38-35/h2-5,7-16,20H,6,17-19H2,1H3,(H,40,41)(H,42,43)(H4,34,35,36,37)/b9-8-,21-7+
InChIKeyLXVRVBNPMSESIJ-PPSSFTNYSA-N
MW624.65 g/mol
LogP4.37
Rot. Bonds10

About 2-[2-[[[(5Z,7Z)-3-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid

2-[2-[[[(5Z,7Z)-3-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid (PubChem CID 90291232) has the molecular formula C33H32N6O7 and a molecular weight of 624.65 g/mol. Its IUPAC name is 2-[2-[[[(5Z,7Z)-3-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[[(5Z,7Z)-3-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid
PubChem CID90291232
Molecular FormulaC33H32N6O7
Molecular Weight624.65 g/mol
Exact Mass624.23
IUPAC Name2-[2-[[[(5Z,7Z)-3-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid
SMILESCC1C/C=C(C(=O)N(CC(=O)O)Cc2ccccc2CC(=O)O)\C=C/c2cc(OC(=O)c3ccc(/N=C(/N)N=NN)cc3)ccc21
InChIInChI=1S/C33H32N6O7/c1-20-6-7-21(31(44)39(19-30(42)43)18-25-5-3-2-4-23(25)17-29(40)41)8-9-24-16-27(14-15-28(20)24)46-32(45)22-10-12-26(13-11-22)36-33(34)37-38-35/h2-5,7-16,20H,6,17-19H2,1H3,(H,40,41)(H,42,43)(H4,34,35,36,37)/b9-8-,21-7+
InChIKeyLXVRVBNPMSESIJ-PPSSFTNYSA-N
XLogP4.37
TPSA210.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.65
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-[[[(5Z,7Z)-3-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(5Z,7Z)-3-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[[(5Z,7Z)-3-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid (CID 90291232) is 2-[2-[[[(5Z,7Z)-3-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[[(5Z,7Z)-3-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[[(5Z,7Z)-3-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid is CC1C/C=C(C(=O)N(CC(=O)O)Cc2ccccc2CC(=O)O)\C=C/c2cc(OC(=O)c3ccc(/N=C(/N)N=NN)cc3)ccc21.
What is the InChIKey of 2-[2-[[[(5Z,7Z)-3-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid?
The InChIKey is LXVRVBNPMSESIJ-PPSSFTNYSA-N. The full InChI is InChI=1S/C33H32N6O7/c1-20-6-7-21(31(44)39(19-30(42)43)18-25-5-3-2-4-23(25)17-29(40)41)8-9-24-16-27(14-15-28(20)24)46-32(45)22-10-12-26(13-11-22)36-33(34)37-38-35/h2-5,7-16,20H,6,17-19H2,1H3,(H,40,41)(H,42,43)(H4,34,35,36,37)/b9-8-,21-7+.
What are the key properties of 2-[2-[[[(5Z,7Z)-3-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid?
2-[2-[[[(5Z,7Z)-3-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid has a molecular weight of 624.65 g/mol, XLogP of 4.37, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[(5Z,7Z)-3-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 90291232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).