2-[[(2R)-5-amino-1-[(2R)-5-amino-2-[(2-carboxybenzoyl)amino]-5-oxopentanoyl]oxy-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid

C26H26N4O11 — CID 150317896

IUPAC2-[[(2R)-5-amino-1-[(2R)-5-amino-2-[(2-carboxybenzoyl)amino]-5-oxopentanoyl]oxy-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
SMILESNC(=O)CC[C@@H](NC(=O)c1ccccc1C(=O)O)C(=O)OC(=O)[C@@H](CCC(N)=O)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C26H26N4O11/c27-19(31)11-9-17(29-21(33)13-5-1-3-7-15(13)23(35)36)25(39)41-26(40)18(10-12-20(28)32)30-22(34)14-6-2-4-8-16(14)24(37)38/h1-8,17-18H,9-12H2,(H2,27,31)(H2,28,32)(H,29,33)(H,30,34)(H,35,36)(H,37,38)/t17-,18-/m1/s1
InChIKeyGMZMWIYVODQEAL-QZTJIDSGSA-N
MW570.51 g/mol
LogP-0.42
Rot. Bonds14

About 2-[[(2R)-5-amino-1-[(2R)-5-amino-2-[(2-carboxybenzoyl)amino]-5-oxopentanoyl]oxy-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid

2-[[(2R)-5-amino-1-[(2R)-5-amino-2-[(2-carboxybenzoyl)amino]-5-oxopentanoyl]oxy-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid (PubChem CID 150317896) has the molecular formula C26H26N4O11 and a molecular weight of 570.51 g/mol. Its IUPAC name is 2-[[(2R)-5-amino-1-[(2R)-5-amino-2-[(2-carboxybenzoyl)amino]-5-oxopentanoyl]oxy-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2R)-5-amino-1-[(2R)-5-amino-2-[(2-carboxybenzoyl)amino]-5-oxopentanoyl]oxy-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
PubChem CID150317896
Molecular FormulaC26H26N4O11
Molecular Weight570.51 g/mol
Exact Mass570.16
IUPAC Name2-[[(2R)-5-amino-1-[(2R)-5-amino-2-[(2-carboxybenzoyl)amino]-5-oxopentanoyl]oxy-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
SMILESNC(=O)CC[C@@H](NC(=O)c1ccccc1C(=O)O)C(=O)OC(=O)[C@@H](CCC(N)=O)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C26H26N4O11/c27-19(31)11-9-17(29-21(33)13-5-1-3-7-15(13)23(35)36)25(39)41-26(40)18(10-12-20(28)32)30-22(34)14-6-2-4-8-16(14)24(37)38/h1-8,17-18H,9-12H2,(H2,27,31)(H2,28,32)(H,29,33)(H,30,34)(H,35,36)(H,37,38)/t17-,18-/m1/s1
InChIKeyGMZMWIYVODQEAL-QZTJIDSGSA-N
XLogP-0.42
TPSA262.35 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.51
LogP ≤ 5-0.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[(2R)-5-amino-1-[(2R)-5-amino-2-[(2-carboxybenzoyl)amino]-5-oxopentanoyl]oxy-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-5-amino-1-[(2R)-5-amino-2-[(2-carboxybenzoyl)amino]-5-oxopentanoyl]oxy-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(2R)-5-amino-1-[(2R)-5-amino-2-[(2-carboxybenzoyl)amino]-5-oxopentanoyl]oxy-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid (CID 150317896) is 2-[[(2R)-5-amino-1-[(2R)-5-amino-2-[(2-carboxybenzoyl)amino]-5-oxopentanoyl]oxy-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(2R)-5-amino-1-[(2R)-5-amino-2-[(2-carboxybenzoyl)amino]-5-oxopentanoyl]oxy-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(2R)-5-amino-1-[(2R)-5-amino-2-[(2-carboxybenzoyl)amino]-5-oxopentanoyl]oxy-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid is NC(=O)CC[C@@H](NC(=O)c1ccccc1C(=O)O)C(=O)OC(=O)[C@@H](CCC(N)=O)NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2R)-5-amino-1-[(2R)-5-amino-2-[(2-carboxybenzoyl)amino]-5-oxopentanoyl]oxy-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid?
The InChIKey is GMZMWIYVODQEAL-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H26N4O11/c27-19(31)11-9-17(29-21(33)13-5-1-3-7-15(13)23(35)36)25(39)41-26(40)18(10-12-20(28)32)30-22(34)14-6-2-4-8-16(14)24(37)38/h1-8,17-18H,9-12H2,(H2,27,31)(H2,28,32)(H,29,33)(H,30,34)(H,35,36)(H,37,38)/t17-,18-/m1/s1.
What are the key properties of 2-[[(2R)-5-amino-1-[(2R)-5-amino-2-[(2-carboxybenzoyl)amino]-5-oxopentanoyl]oxy-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid?
2-[[(2R)-5-amino-1-[(2R)-5-amino-2-[(2-carboxybenzoyl)amino]-5-oxopentanoyl]oxy-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid has a molecular weight of 570.51 g/mol, XLogP of -0.42, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-5-amino-1-[(2R)-5-amino-2-[(2-carboxybenzoyl)amino]-5-oxopentanoyl]oxy-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 150317896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).