2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]propan-2-yl]amino]acetic acid

C27H34N8O9 — CID 24829229

IUPAC2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]propan-2-yl]amino]acetic acid
SMILESO=C(O)CNC(Cc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C27H34N8O9/c36-23(37)14-28-20(15-32-7-9-33(16-24(38)39)11-12-34(10-8-32)17-25(40)41)13-18-1-3-19(4-2-18)29-21-5-6-22(35(42)43)27-26(21)30-44-31-27/h1-6,20,28-29H,7-17H2,(H,36,37)(H,38,39)(H,40,41)
InChIKeyGGDXBVUWIMSMKH-UHFFFAOYSA-N
MW614.62 g/mol
LogP0.55
Rot. Bonds14

About 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]propan-2-yl]amino]acetic acid

2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]propan-2-yl]amino]acetic acid (PubChem CID 24829229) has the molecular formula C27H34N8O9 and a molecular weight of 614.62 g/mol. Its IUPAC name is 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]propan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]propan-2-yl]amino]acetic acid
PubChem CID24829229
Molecular FormulaC27H34N8O9
Molecular Weight614.62 g/mol
Exact Mass614.24
IUPAC Name2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]propan-2-yl]amino]acetic acid
SMILESO=C(O)CNC(Cc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C27H34N8O9/c36-23(37)14-28-20(15-32-7-9-33(16-24(38)39)11-12-34(10-8-32)17-25(40)41)13-18-1-3-19(4-2-18)29-21-5-6-22(35(42)43)27-26(21)30-44-31-27/h1-6,20,28-29H,7-17H2,(H,36,37)(H,38,39)(H,40,41)
InChIKeyGGDXBVUWIMSMKH-UHFFFAOYSA-N
XLogP0.55
TPSA227.74 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.62
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]propan-2-yl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]propan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]propan-2-yl]amino]acetic acid (CID 24829229) is 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]propan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]propan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]propan-2-yl]amino]acetic acid is O=C(O)CNC(Cc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]propan-2-yl]amino]acetic acid?
The InChIKey is GGDXBVUWIMSMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O9/c36-23(37)14-28-20(15-32-7-9-33(16-24(38)39)11-12-34(10-8-32)17-25(40)41)13-18-1-3-19(4-2-18)29-21-5-6-22(35(42)43)27-26(21)30-44-31-27/h1-6,20,28-29H,7-17H2,(H,36,37)(H,38,39)(H,40,41).
What are the key properties of 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]propan-2-yl]amino]acetic acid?
2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]propan-2-yl]amino]acetic acid has a molecular weight of 614.62 g/mol, XLogP of 0.55, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]propan-2-yl]amino]acetic acid is sourced from PubChem (CID 24829229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).