2-[3-[3-(1H-imidazol-3-ium-3-yl)propylamino]-3-oxopropyl]-7-(3-imidazol-1-ylpropylamino)-4-(3-imidazol-1-ylpropylcarbamoyl)-7-oxoheptanoic acid

C29H44N9O5+ — CID 139212100

IUPAC2-[3-[3-(1H-imidazol-3-ium-3-yl)propylamino]-3-oxopropyl]-7-(3-imidazol-1-ylpropylamino)-4-(3-imidazol-1-ylpropylcarbamoyl)-7-oxoheptanoic acid
SMILESO=C(CCC(CC(CCC(=O)NCCCn1ccnc1)C(=O)NCCCn1ccnc1)C(=O)O)NCCC[n+]1cc[nH]c1
InChIInChI=1S/C29H43N9O5/c39-26(33-8-1-14-36-17-11-30-21-36)6-4-24(28(41)35-10-3-16-38-19-13-32-23-38)20-25(29(42)43)5-7-27(40)34-9-2-15-37-18-12-31-22-37/h11-13,17-19,21-25H,1-10,14-16,20H2,(H4,33,34,35,39,40,41,42,43)/p+1
InChIKeyKZLZLEZDUKBOFM-UHFFFAOYSA-O
MW598.73 g/mol
LogP0.88
Rot. Bonds22

About 2-[3-[3-(1H-imidazol-3-ium-3-yl)propylamino]-3-oxopropyl]-7-(3-imidazol-1-ylpropylamino)-4-(3-imidazol-1-ylpropylcarbamoyl)-7-oxoheptanoic acid

2-[3-[3-(1H-imidazol-3-ium-3-yl)propylamino]-3-oxopropyl]-7-(3-imidazol-1-ylpropylamino)-4-(3-imidazol-1-ylpropylcarbamoyl)-7-oxoheptanoic acid (PubChem CID 139212100) has the molecular formula C29H44N9O5+ and a molecular weight of 598.73 g/mol. Its IUPAC name is 2-[3-[3-(1H-imidazol-3-ium-3-yl)propylamino]-3-oxopropyl]-7-(3-imidazol-1-ylpropylamino)-4-(3-imidazol-1-ylpropylcarbamoyl)-7-oxoheptanoic acid.

Molecular Properties

Compound Name2-[3-[3-(1H-imidazol-3-ium-3-yl)propylamino]-3-oxopropyl]-7-(3-imidazol-1-ylpropylamino)-4-(3-imidazol-1-ylpropylcarbamoyl)-7-oxoheptanoic acid
PubChem CID139212100
Molecular FormulaC29H44N9O5+
Molecular Weight598.73 g/mol
Exact Mass598.35
IUPAC Name2-[3-[3-(1H-imidazol-3-ium-3-yl)propylamino]-3-oxopropyl]-7-(3-imidazol-1-ylpropylamino)-4-(3-imidazol-1-ylpropylcarbamoyl)-7-oxoheptanoic acid
SMILESO=C(CCC(CC(CCC(=O)NCCCn1ccnc1)C(=O)NCCCn1ccnc1)C(=O)O)NCCC[n+]1cc[nH]c1
InChIInChI=1S/C29H43N9O5/c39-26(33-8-1-14-36-17-11-30-21-36)6-4-24(28(41)35-10-3-16-38-19-13-32-23-38)20-25(29(42)43)5-7-27(40)34-9-2-15-37-18-12-31-22-37/h11-13,17-19,21-25H,1-10,14-16,20H2,(H4,33,34,35,39,40,41,42,43)/p+1
InChIKeyKZLZLEZDUKBOFM-UHFFFAOYSA-O
XLogP0.88
TPSA179.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.73
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1H-imidazol-3-ium-3-yl)propylamino]-3-oxopropyl]-7-(3-imidazol-1-ylpropylamino)-4-(3-imidazol-1-ylpropylcarbamoyl)-7-oxoheptanoic acid?
The IUPAC name of 2-[3-[3-(1H-imidazol-3-ium-3-yl)propylamino]-3-oxopropyl]-7-(3-imidazol-1-ylpropylamino)-4-(3-imidazol-1-ylpropylcarbamoyl)-7-oxoheptanoic acid (CID 139212100) is 2-[3-[3-(1H-imidazol-3-ium-3-yl)propylamino]-3-oxopropyl]-7-(3-imidazol-1-ylpropylamino)-4-(3-imidazol-1-ylpropylcarbamoyl)-7-oxoheptanoic acid.
What is the SMILES notation for 2-[3-[3-(1H-imidazol-3-ium-3-yl)propylamino]-3-oxopropyl]-7-(3-imidazol-1-ylpropylamino)-4-(3-imidazol-1-ylpropylcarbamoyl)-7-oxoheptanoic acid?
The canonical SMILES for 2-[3-[3-(1H-imidazol-3-ium-3-yl)propylamino]-3-oxopropyl]-7-(3-imidazol-1-ylpropylamino)-4-(3-imidazol-1-ylpropylcarbamoyl)-7-oxoheptanoic acid is O=C(CCC(CC(CCC(=O)NCCCn1ccnc1)C(=O)NCCCn1ccnc1)C(=O)O)NCCC[n+]1cc[nH]c1.
What is the InChIKey of 2-[3-[3-(1H-imidazol-3-ium-3-yl)propylamino]-3-oxopropyl]-7-(3-imidazol-1-ylpropylamino)-4-(3-imidazol-1-ylpropylcarbamoyl)-7-oxoheptanoic acid?
The InChIKey is KZLZLEZDUKBOFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H43N9O5/c39-26(33-8-1-14-36-17-11-30-21-36)6-4-24(28(41)35-10-3-16-38-19-13-32-23-38)20-25(29(42)43)5-7-27(40)34-9-2-15-37-18-12-31-22-37/h11-13,17-19,21-25H,1-10,14-16,20H2,(H4,33,34,35,39,40,41,42,43)/p+1.
What are the key properties of 2-[3-[3-(1H-imidazol-3-ium-3-yl)propylamino]-3-oxopropyl]-7-(3-imidazol-1-ylpropylamino)-4-(3-imidazol-1-ylpropylcarbamoyl)-7-oxoheptanoic acid?
2-[3-[3-(1H-imidazol-3-ium-3-yl)propylamino]-3-oxopropyl]-7-(3-imidazol-1-ylpropylamino)-4-(3-imidazol-1-ylpropylcarbamoyl)-7-oxoheptanoic acid has a molecular weight of 598.73 g/mol, XLogP of 0.88, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1H-imidazol-3-ium-3-yl)propylamino]-3-oxopropyl]-7-(3-imidazol-1-ylpropylamino)-4-(3-imidazol-1-ylpropylcarbamoyl)-7-oxoheptanoic acid is sourced from PubChem (CID 139212100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).