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

C33H43N5O10 — CID 23644693

IUPAC2-[4-[2-acetamido-3-[[5-[[(1S)-5-amino-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCCCN)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C33H43N5O10/c1-3-22-18-21(14-15-26(22)38(30(42)33(47)48)27-12-5-4-10-23(27)31(43)44)19-25(36-20(2)39)29(41)35-17-9-7-13-28(40)37-24(32(45)46)11-6-8-16-34/h4-5,10,12,14-15,18,24-25H,3,6-9,11,13,16-17,19,34H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)(H,43,44)(H,45,46)(H,47,48)/t24-,25?/m0/s1
InChIKeyGYUIZHLTJIPAIQ-SKCDSABHSA-N
MW669.73 g/mol
LogP1.73
Rot. Bonds19

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

2-[4-[2-acetamido-3-[[5-[[(1S)-5-amino-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 23644693) has the molecular formula C33H43N5O10 and a molecular weight of 669.73 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[[5-[[(1S)-5-amino-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[[5-[[(1S)-5-amino-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID23644693
Molecular FormulaC33H43N5O10
Molecular Weight669.73 g/mol
Exact Mass669.30
IUPAC Name2-[4-[2-acetamido-3-[[5-[[(1S)-5-amino-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCCCN)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C33H43N5O10/c1-3-22-18-21(14-15-26(22)38(30(42)33(47)48)27-12-5-4-10-23(27)31(43)44)19-25(36-20(2)39)29(41)35-17-9-7-13-28(40)37-24(32(45)46)11-6-8-16-34/h4-5,10,12,14-15,18,24-25H,3,6-9,11,13,16-17,19,34H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)(H,43,44)(H,45,46)(H,47,48)/t24-,25?/m0/s1
InChIKeyGYUIZHLTJIPAIQ-SKCDSABHSA-N
XLogP1.73
TPSA245.53 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.73
LogP ≤ 51.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetamido-3-[[5-[[(1S)-5-amino-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-[[5-[[(1S)-5-amino-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 23644693) is 2-[4-[2-acetamido-3-[[5-[[(1S)-5-amino-1-carboxypentyl]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)-5-amino-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-[[5-[[(1S)-5-amino-1-carboxypentyl]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](CCCCN)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-[[5-[[(1S)-5-amino-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is GYUIZHLTJIPAIQ-SKCDSABHSA-N. The full InChI is InChI=1S/C33H43N5O10/c1-3-22-18-21(14-15-26(22)38(30(42)33(47)48)27-12-5-4-10-23(27)31(43)44)19-25(36-20(2)39)29(41)35-17-9-7-13-28(40)37-24(32(45)46)11-6-8-16-34/h4-5,10,12,14-15,18,24-25H,3,6-9,11,13,16-17,19,34H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)(H,43,44)(H,45,46)(H,47,48)/t24-,25?/m0/s1.
What are the key properties of 2-[4-[2-acetamido-3-[[5-[[(1S)-5-amino-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[[5-[[(1S)-5-amino-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 669.73 g/mol, XLogP of 1.73, 19 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)-5-amino-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 23644693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).