6-[[4-(4-aminobenzoyl)piperazine-1-carbonyl]amino]hexanoic acid;4-(carbamoylamino)pentanoic acid;formic acid

C25H40N6O9 — CID 144538673

IUPAC6-[[4-(4-aminobenzoyl)piperazine-1-carbonyl]amino]hexanoic acid;4-(carbamoylamino)pentanoic acid;formic acid
SMILESCC(CCC(=O)O)NC(N)=O.Nc1ccc(C(=O)N2CCN(C(=O)NCCCCCC(=O)O)CC2)cc1.O=CO
InChIInChI=1S/C18H26N4O4.C6H12N2O3.CH2O2/c19-15-7-5-14(6-8-15)17(25)21-10-12-22(13-11-21)18(26)20-9-3-1-2-4-16(23)24;1-4(8-6(7)11)2-3-5(9)10;2-1-3/h5-8H,1-4,9-13,19H2,(H,20,26)(H,23,24);4H,2-3H2,1H3,(H,9,10)(H3,7,8,11);1H,(H,2,3)
InChIKeyLSPRPDQSQSOYMI-UHFFFAOYSA-N
MW568.63 g/mol
LogP0.99
Rot. Bonds11

About 6-[[4-(4-aminobenzoyl)piperazine-1-carbonyl]amino]hexanoic acid;4-(carbamoylamino)pentanoic acid;formic acid

6-[[4-(4-aminobenzoyl)piperazine-1-carbonyl]amino]hexanoic acid;4-(carbamoylamino)pentanoic acid;formic acid (PubChem CID 144538673) has the molecular formula C25H40N6O9 and a molecular weight of 568.63 g/mol. Its IUPAC name is 6-[[4-(4-aminobenzoyl)piperazine-1-carbonyl]amino]hexanoic acid;4-(carbamoylamino)pentanoic acid;formic acid.

Molecular Properties

Compound Name6-[[4-(4-aminobenzoyl)piperazine-1-carbonyl]amino]hexanoic acid;4-(carbamoylamino)pentanoic acid;formic acid
PubChem CID144538673
Molecular FormulaC25H40N6O9
Molecular Weight568.63 g/mol
Exact Mass568.29
IUPAC Name6-[[4-(4-aminobenzoyl)piperazine-1-carbonyl]amino]hexanoic acid;4-(carbamoylamino)pentanoic acid;formic acid
SMILESCC(CCC(=O)O)NC(N)=O.Nc1ccc(C(=O)N2CCN(C(=O)NCCCCCC(=O)O)CC2)cc1.O=CO
InChIInChI=1S/C18H26N4O4.C6H12N2O3.CH2O2/c19-15-7-5-14(6-8-15)17(25)21-10-12-22(13-11-21)18(26)20-9-3-1-2-4-16(23)24;1-4(8-6(7)11)2-3-5(9)10;2-1-3/h5-8H,1-4,9-13,19H2,(H,20,26)(H,23,24);4H,2-3H2,1H3,(H,9,10)(H3,7,8,11);1H,(H,2,3)
InChIKeyLSPRPDQSQSOYMI-UHFFFAOYSA-N
XLogP0.99
TPSA245.69 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 50.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-aminobenzoyl)piperazine-1-carbonyl]amino]hexanoic acid;4-(carbamoylamino)pentanoic acid;formic acid?
The IUPAC name of 6-[[4-(4-aminobenzoyl)piperazine-1-carbonyl]amino]hexanoic acid;4-(carbamoylamino)pentanoic acid;formic acid (CID 144538673) is 6-[[4-(4-aminobenzoyl)piperazine-1-carbonyl]amino]hexanoic acid;4-(carbamoylamino)pentanoic acid;formic acid.
What is the SMILES notation for 6-[[4-(4-aminobenzoyl)piperazine-1-carbonyl]amino]hexanoic acid;4-(carbamoylamino)pentanoic acid;formic acid?
The canonical SMILES for 6-[[4-(4-aminobenzoyl)piperazine-1-carbonyl]amino]hexanoic acid;4-(carbamoylamino)pentanoic acid;formic acid is CC(CCC(=O)O)NC(N)=O.Nc1ccc(C(=O)N2CCN(C(=O)NCCCCCC(=O)O)CC2)cc1.O=CO.
What is the InChIKey of 6-[[4-(4-aminobenzoyl)piperazine-1-carbonyl]amino]hexanoic acid;4-(carbamoylamino)pentanoic acid;formic acid?
The InChIKey is LSPRPDQSQSOYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4.C6H12N2O3.CH2O2/c19-15-7-5-14(6-8-15)17(25)21-10-12-22(13-11-21)18(26)20-9-3-1-2-4-16(23)24;1-4(8-6(7)11)2-3-5(9)10;2-1-3/h5-8H,1-4,9-13,19H2,(H,20,26)(H,23,24);4H,2-3H2,1H3,(H,9,10)(H3,7,8,11);1H,(H,2,3).
What are the key properties of 6-[[4-(4-aminobenzoyl)piperazine-1-carbonyl]amino]hexanoic acid;4-(carbamoylamino)pentanoic acid;formic acid?
6-[[4-(4-aminobenzoyl)piperazine-1-carbonyl]amino]hexanoic acid;4-(carbamoylamino)pentanoic acid;formic acid has a molecular weight of 568.63 g/mol, XLogP of 0.99, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-aminobenzoyl)piperazine-1-carbonyl]amino]hexanoic acid;4-(carbamoylamino)pentanoic acid;formic acid is sourced from PubChem (CID 144538673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).