bis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide

C26H51BrN6O6S2 — CID 24952539

IUPACbis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide
SMILESBr.CN1CCN(CCCCC(=O)N[C@@H](CS)C(=O)O)CC1.CN1CCN(CCCCC(=O)N[C@@H](CS)C(=O)O)CC1
InChIInChI=1S/2C13H25N3O3S.BrH/c2*1-15-6-8-16(9-7-15)5-3-2-4-12(17)14-11(10-20)13(18)19;/h2*11,20H,2-10H2,1H3,(H,14,17)(H,18,19);1H/t2*11-;/m00./s1
InChIKeyXYHILFGWSXSRDN-ISAZSYCMSA-N
MW687.77 g/mol
LogP0.38
Rot. Bonds16

About bis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide

bis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide (PubChem CID 24952539) has the molecular formula C26H51BrN6O6S2 and a molecular weight of 687.77 g/mol. Its IUPAC name is bis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide.

Molecular Properties

Compound Namebis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide
PubChem CID24952539
Molecular FormulaC26H51BrN6O6S2
Molecular Weight687.77 g/mol
Exact Mass686.25
IUPAC Namebis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide
SMILESBr.CN1CCN(CCCCC(=O)N[C@@H](CS)C(=O)O)CC1.CN1CCN(CCCCC(=O)N[C@@H](CS)C(=O)O)CC1
InChIInChI=1S/2C13H25N3O3S.BrH/c2*1-15-6-8-16(9-7-15)5-3-2-4-12(17)14-11(10-20)13(18)19;/h2*11,20H,2-10H2,1H3,(H,14,17)(H,18,19);1H/t2*11-;/m00./s1
InChIKeyXYHILFGWSXSRDN-ISAZSYCMSA-N
XLogP0.38
TPSA145.76 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.77
LogP ≤ 50.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid
CID 74372004
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid
CID 89495865
2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid
CID 89495820
2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid
CID 89495866
dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
CID 157493011
2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid
CID 129089625
(2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid
CID 167175161
(2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid
CID 126447638
formic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid
CID 154906123
2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 174544229
ethane;5-(4-methylpiperazin-1-yl)-N-propylpentanamide
CID 176967624

Frequently Asked Questions

What is the IUPAC name of bis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide?
The IUPAC name of bis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide (CID 24952539) is bis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide.
What is the SMILES notation for bis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide?
The canonical SMILES for bis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide is Br.CN1CCN(CCCCC(=O)N[C@@H](CS)C(=O)O)CC1.CN1CCN(CCCCC(=O)N[C@@H](CS)C(=O)O)CC1.
What is the InChIKey of bis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide?
The InChIKey is XYHILFGWSXSRDN-ISAZSYCMSA-N. The full InChI is InChI=1S/2C13H25N3O3S.BrH/c2*1-15-6-8-16(9-7-15)5-3-2-4-12(17)14-11(10-20)13(18)19;/h2*11,20H,2-10H2,1H3,(H,14,17)(H,18,19);1H/t2*11-;/m00./s1.
What are the key properties of bis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide?
bis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide has a molecular weight of 687.77 g/mol, XLogP of 0.38, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide is sourced from PubChem (CID 24952539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).