2-[4-[2-acetamido-3-[[5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

C32H39N5O11 — CID 23644692

IUPAC2-[4-[2-acetamido-3-[[5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C32H39N5O11/c1-3-20-16-19(11-13-24(20)37(29(42)32(47)48)25-9-5-4-8-21(25)30(43)44)17-23(35-18(2)38)28(41)34-15-7-6-10-27(40)36-22(31(45)46)12-14-26(33)39/h4-5,8-9,11,13,16,22-23H,3,6-7,10,12,14-15,17H2,1-2H3,(H2,33,39)(H,34,41)(H,35,38)(H,36,40)(H,43,44)(H,45,46)(H,47,48)/t22-,23?/m0/s1
InChIKeyOFEGIUHAMIWNEU-NQCNTLBGSA-N
MW669.69 g/mol
LogP0.87
Rot. Bonds18

About 2-[4-[2-acetamido-3-[[5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

2-[4-[2-acetamido-3-[[5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 23644692) has the molecular formula C32H39N5O11 and a molecular weight of 669.69 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[[5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[[5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID23644692
Molecular FormulaC32H39N5O11
Molecular Weight669.69 g/mol
Exact Mass669.26
IUPAC Name2-[4-[2-acetamido-3-[[5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C32H39N5O11/c1-3-20-16-19(11-13-24(20)37(29(42)32(47)48)25-9-5-4-8-21(25)30(43)44)17-23(35-18(2)38)28(41)34-15-7-6-10-27(40)36-22(31(45)46)12-14-26(33)39/h4-5,8-9,11,13,16,22-23H,3,6-7,10,12,14-15,17H2,1-2H3,(H2,33,39)(H,34,41)(H,35,38)(H,36,40)(H,43,44)(H,45,46)(H,47,48)/t22-,23?/m0/s1
InChIKeyOFEGIUHAMIWNEU-NQCNTLBGSA-N
XLogP0.87
TPSA262.60 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.69
LogP ≤ 50.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[2-acetamido-3-[[5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]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-[4-[2-acetamido-3-[[5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-[[5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 23644692) is 2-[4-[2-acetamido-3-[[5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-[[5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-[[5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-[[5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is OFEGIUHAMIWNEU-NQCNTLBGSA-N. The full InChI is InChI=1S/C32H39N5O11/c1-3-20-16-19(11-13-24(20)37(29(42)32(47)48)25-9-5-4-8-21(25)30(43)44)17-23(35-18(2)38)28(41)34-15-7-6-10-27(40)36-22(31(45)46)12-14-26(33)39/h4-5,8-9,11,13,16,22-23H,3,6-7,10,12,14-15,17H2,1-2H3,(H2,33,39)(H,34,41)(H,35,38)(H,36,40)(H,43,44)(H,45,46)(H,47,48)/t22-,23?/m0/s1.
What are the key properties of 2-[4-[2-acetamido-3-[[5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[[5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 669.69 g/mol, XLogP of 0.87, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-[[5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 23644692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).