[1-[5-(butylcarbamoylamino)-5-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]pentanoyl]piperidin-4-yl] acetate

C25H38N6O6 — CID 173314777

IUPAC[1-[5-(butylcarbamoylamino)-5-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]pentanoyl]piperidin-4-yl] acetate
SMILESCCCCNC(=O)NC(CCCC(=O)N1CCC(OC(C)=O)CC1)NC(=O)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C25H38N6O6/c1-3-4-14-27-25(35)29-21(28-24(34)19-10-8-18(9-11-19)23(26)30-36)6-5-7-22(33)31-15-12-20(13-16-31)37-17(2)32/h8-11,20-21,36H,3-7,12-16H2,1-2H3,(H2,26,30)(H,28,34)(H2,27,29,35)
InChIKeyDXDNZKUFADZYGW-UHFFFAOYSA-N
MW518.62 g/mol
LogP1.66
Rot. Bonds12

About [1-[5-(butylcarbamoylamino)-5-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]pentanoyl]piperidin-4-yl] acetate

[1-[5-(butylcarbamoylamino)-5-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]pentanoyl]piperidin-4-yl] acetate (PubChem CID 173314777) has the molecular formula C25H38N6O6 and a molecular weight of 518.62 g/mol. Its IUPAC name is [1-[5-(butylcarbamoylamino)-5-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]pentanoyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-[5-(butylcarbamoylamino)-5-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]pentanoyl]piperidin-4-yl] acetate
PubChem CID173314777
Molecular FormulaC25H38N6O6
Molecular Weight518.62 g/mol
Exact Mass518.29
IUPAC Name[1-[5-(butylcarbamoylamino)-5-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]pentanoyl]piperidin-4-yl] acetate
SMILESCCCCNC(=O)NC(CCCC(=O)N1CCC(OC(C)=O)CC1)NC(=O)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C25H38N6O6/c1-3-4-14-27-25(35)29-21(28-24(34)19-10-8-18(9-11-19)23(26)30-36)6-5-7-22(33)31-15-12-20(13-16-31)37-17(2)32/h8-11,20-21,36H,3-7,12-16H2,1-2H3,(H2,26,30)(H,28,34)(H2,27,29,35)
InChIKeyDXDNZKUFADZYGW-UHFFFAOYSA-N
XLogP1.66
TPSA175.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(butylcarbamoylamino)-5-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]pentanoyl]piperidin-4-yl] acetate?
The IUPAC name of [1-[5-(butylcarbamoylamino)-5-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]pentanoyl]piperidin-4-yl] acetate (CID 173314777) is [1-[5-(butylcarbamoylamino)-5-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]pentanoyl]piperidin-4-yl] acetate.
What is the SMILES notation for [1-[5-(butylcarbamoylamino)-5-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]pentanoyl]piperidin-4-yl] acetate?
The canonical SMILES for [1-[5-(butylcarbamoylamino)-5-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]pentanoyl]piperidin-4-yl] acetate is CCCCNC(=O)NC(CCCC(=O)N1CCC(OC(C)=O)CC1)NC(=O)c1ccc(C(N)=NO)cc1.
What is the InChIKey of [1-[5-(butylcarbamoylamino)-5-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]pentanoyl]piperidin-4-yl] acetate?
The InChIKey is DXDNZKUFADZYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O6/c1-3-4-14-27-25(35)29-21(28-24(34)19-10-8-18(9-11-19)23(26)30-36)6-5-7-22(33)31-15-12-20(13-16-31)37-17(2)32/h8-11,20-21,36H,3-7,12-16H2,1-2H3,(H2,26,30)(H,28,34)(H2,27,29,35).
What are the key properties of [1-[5-(butylcarbamoylamino)-5-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]pentanoyl]piperidin-4-yl] acetate?
[1-[5-(butylcarbamoylamino)-5-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]pentanoyl]piperidin-4-yl] acetate has a molecular weight of 518.62 g/mol, XLogP of 1.66, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(butylcarbamoylamino)-5-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]pentanoyl]piperidin-4-yl] acetate is sourced from PubChem (CID 173314777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).