2-[6-amino-4-[5-carboxypentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoic acid

C33H38N4O9S — CID 59435256

IUPAC2-[6-amino-4-[5-carboxypentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1S(=O)(=O)N(CCCCCNC(=O)OC)CCCCCC(=O)O
InChIInChI=1S/C33H38N4O9S/c1-45-33(42)36-17-7-3-9-19-37(18-8-2-4-12-28(38)39)47(43,44)31-26(35)16-15-25-29(22-10-5-6-11-23(22)32(40)41)24-14-13-21(34)20-27(24)46-30(25)31/h5-6,10-11,13-16,20,35H,2-4,7-9,12,17-19,34H2,1H3,(H,36,42)(H,38,39)(H,40,41)/b35-26+
InChIKeyJGWZAROGIPLBOQ-MDAYZVFASA-N
MW666.75 g/mol
LogP5.13
Rot. Bonds16

About 2-[6-amino-4-[5-carboxypentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoic acid

2-[6-amino-4-[5-carboxypentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoic acid (PubChem CID 59435256) has the molecular formula C33H38N4O9S and a molecular weight of 666.75 g/mol. Its IUPAC name is 2-[6-amino-4-[5-carboxypentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-amino-4-[5-carboxypentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoic acid
PubChem CID59435256
Molecular FormulaC33H38N4O9S
Molecular Weight666.75 g/mol
Exact Mass666.24
IUPAC Name2-[6-amino-4-[5-carboxypentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1S(=O)(=O)N(CCCCCNC(=O)OC)CCCCCC(=O)O
InChIInChI=1S/C33H38N4O9S/c1-45-33(42)36-17-7-3-9-19-37(18-8-2-4-12-28(38)39)47(43,44)31-26(35)16-15-25-29(22-10-5-6-11-23(22)32(40)41)24-14-13-21(34)20-27(24)46-30(25)31/h5-6,10-11,13-16,20,35H,2-4,7-9,12,17-19,34H2,1H3,(H,36,42)(H,38,39)(H,40,41)/b35-26+
InChIKeyJGWZAROGIPLBOQ-MDAYZVFASA-N
XLogP5.13
TPSA213.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.75
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-[5-carboxypentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[6-amino-4-[5-carboxypentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoic acid (CID 59435256) is 2-[6-amino-4-[5-carboxypentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[6-amino-4-[5-carboxypentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[6-amino-4-[5-carboxypentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoic acid is [H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1S(=O)(=O)N(CCCCCNC(=O)OC)CCCCCC(=O)O.
What is the InChIKey of 2-[6-amino-4-[5-carboxypentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoic acid?
The InChIKey is JGWZAROGIPLBOQ-MDAYZVFASA-N. The full InChI is InChI=1S/C33H38N4O9S/c1-45-33(42)36-17-7-3-9-19-37(18-8-2-4-12-28(38)39)47(43,44)31-26(35)16-15-25-29(22-10-5-6-11-23(22)32(40)41)24-14-13-21(34)20-27(24)46-30(25)31/h5-6,10-11,13-16,20,35H,2-4,7-9,12,17-19,34H2,1H3,(H,36,42)(H,38,39)(H,40,41)/b35-26+.
What are the key properties of 2-[6-amino-4-[5-carboxypentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoic acid?
2-[6-amino-4-[5-carboxypentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoic acid has a molecular weight of 666.75 g/mol, XLogP of 5.13, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-4-[5-carboxypentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 59435256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).