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

C33H42N4O10 — CID 23644691

IUPAC2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-methylbutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@H](C(=O)O)C(C)CC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C33H42N4O10/c1-5-19(3)28(32(44)45)36-27(39)13-9-10-16-34-29(40)24(35-20(4)38)18-21-14-15-25(22(6-2)17-21)37(30(41)33(46)47)26-12-8-7-11-23(26)31(42)43/h7-8,11-12,14-15,17,19,24,28H,5-6,9-10,13,16,18H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)/t19?,24?,28-/m0/s1
InChIKeyPKLOTZYRQCNNNX-IBQGQNJCSA-N
MW654.72 g/mol
LogP2.65
Rot. Bonds17

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

2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-methylbutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 23644691) has the molecular formula C33H42N4O10 and a molecular weight of 654.72 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-methylbutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-methylbutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID23644691
Molecular FormulaC33H42N4O10
Molecular Weight654.72 g/mol
Exact Mass654.29
IUPAC Name2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-methylbutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@H](C(=O)O)C(C)CC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C33H42N4O10/c1-5-19(3)28(32(44)45)36-27(39)13-9-10-16-34-29(40)24(35-20(4)38)18-21-14-15-25(22(6-2)17-21)37(30(41)33(46)47)26-12-8-7-11-23(26)31(42)43/h7-8,11-12,14-15,17,19,24,28H,5-6,9-10,13,16,18H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)/t19?,24?,28-/m0/s1
InChIKeyPKLOTZYRQCNNNX-IBQGQNJCSA-N
XLogP2.65
TPSA219.51 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 52.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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)-1-carboxy-2-methylbutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-methylbutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 23644691) is 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-methylbutyl]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)-1-carboxy-2-methylbutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-methylbutyl]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](C(=O)O)C(C)CC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-methylbutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is PKLOTZYRQCNNNX-IBQGQNJCSA-N. The full InChI is InChI=1S/C33H42N4O10/c1-5-19(3)28(32(44)45)36-27(39)13-9-10-16-34-29(40)24(35-20(4)38)18-21-14-15-25(22(6-2)17-21)37(30(41)33(46)47)26-12-8-7-11-23(26)31(42)43/h7-8,11-12,14-15,17,19,24,28H,5-6,9-10,13,16,18H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)/t19?,24?,28-/m0/s1.
What are the key properties of 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-methylbutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-methylbutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 654.72 g/mol, XLogP of 2.65, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-methylbutyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 23644691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).