2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid;ethane;heptan-2-one

C27H52N6O5 — CID 166471572

IUPAC2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid;ethane;heptan-2-one
SMILESCC.CCCC(CNC(=O)N1CCN(C(=O)CCCNC2=NCCN2)CC1)C(=O)O.CCCCCC(C)=O
InChIInChI=1S/C18H32N6O4.C7H14O.C2H6/c1-2-4-14(16(26)27)13-22-18(28)24-11-9-23(10-12-24)15(25)5-3-6-19-17-20-7-8-21-17;1-3-4-5-6-7(2)8;1-2/h14H,2-13H2,1H3,(H,22,28)(H,26,27)(H2,19,20,21);3-6H2,1-2H3;1-2H3
InChIKeyZFNXGCSAWGRBRS-UHFFFAOYSA-N
MW540.75 g/mol
LogP2.85
Rot. Bonds13

About 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid;ethane;heptan-2-one

2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid;ethane;heptan-2-one (PubChem CID 166471572) has the molecular formula C27H52N6O5 and a molecular weight of 540.75 g/mol. Its IUPAC name is 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid;ethane;heptan-2-one.

Molecular Properties

Compound Name2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid;ethane;heptan-2-one
PubChem CID166471572
Molecular FormulaC27H52N6O5
Molecular Weight540.75 g/mol
Exact Mass540.40
IUPAC Name2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid;ethane;heptan-2-one
SMILESCC.CCCC(CNC(=O)N1CCN(C(=O)CCCNC2=NCCN2)CC1)C(=O)O.CCCCCC(C)=O
InChIInChI=1S/C18H32N6O4.C7H14O.C2H6/c1-2-4-14(16(26)27)13-22-18(28)24-11-9-23(10-12-24)15(25)5-3-6-19-17-20-7-8-21-17;1-3-4-5-6-7(2)8;1-2/h14H,2-13H2,1H3,(H,22,28)(H,26,27)(H2,19,20,21);3-6H2,1-2H3;1-2H3
InChIKeyZFNXGCSAWGRBRS-UHFFFAOYSA-N
XLogP2.85
TPSA143.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.75
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid;ethane;heptan-2-one?
The IUPAC name of 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid;ethane;heptan-2-one (CID 166471572) is 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid;ethane;heptan-2-one.
What is the SMILES notation for 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid;ethane;heptan-2-one?
The canonical SMILES for 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid;ethane;heptan-2-one is CC.CCCC(CNC(=O)N1CCN(C(=O)CCCNC2=NCCN2)CC1)C(=O)O.CCCCCC(C)=O.
What is the InChIKey of 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid;ethane;heptan-2-one?
The InChIKey is ZFNXGCSAWGRBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O4.C7H14O.C2H6/c1-2-4-14(16(26)27)13-22-18(28)24-11-9-23(10-12-24)15(25)5-3-6-19-17-20-7-8-21-17;1-3-4-5-6-7(2)8;1-2/h14H,2-13H2,1H3,(H,22,28)(H,26,27)(H2,19,20,21);3-6H2,1-2H3;1-2H3.
What are the key properties of 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid;ethane;heptan-2-one?
2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid;ethane;heptan-2-one has a molecular weight of 540.75 g/mol, XLogP of 2.85, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid;ethane;heptan-2-one is sourced from PubChem (CID 166471572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).