(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;dihydrobromide

C10H24Br2N4O2S2 — CID 18631477

IUPAC(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;dihydrobromide
SMILESBr.Br.C[C@H](N)C(=O)NCCSSCCNC(=O)[C@H](C)N
InChIInChI=1S/C10H22N4O2S2.2BrH/c1-7(11)9(15)13-3-5-17-18-6-4-14-10(16)8(2)12;;/h7-8H,3-6,11-12H2,1-2H3,(H,13,15)(H,14,16);2*1H/t7-,8-;;/m0../s1
InChIKeyCNHWVTMMLHDPJW-FOMWZSOGSA-N
MW456.27 g/mol
LogP0.45
Rot. Bonds9

About (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;dihydrobromide

(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;dihydrobromide (PubChem CID 18631477) has the molecular formula C10H24Br2N4O2S2 and a molecular weight of 456.27 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;dihydrobromide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;dihydrobromide
PubChem CID18631477
Molecular FormulaC10H24Br2N4O2S2
Molecular Weight456.27 g/mol
Exact Mass453.97
IUPAC Name(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;dihydrobromide
SMILESBr.Br.C[C@H](N)C(=O)NCCSSCCNC(=O)[C@H](C)N
InChIInChI=1S/C10H22N4O2S2.2BrH/c1-7(11)9(15)13-3-5-17-18-6-4-14-10(16)8(2)12;;/h7-8H,3-6,11-12H2,1-2H3,(H,13,15)(H,14,16);2*1H/t7-,8-;;/m0../s1
InChIKeyCNHWVTMMLHDPJW-FOMWZSOGSA-N
XLogP0.45
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.27
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;dihydrobromide?
The IUPAC name of (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;dihydrobromide (CID 18631477) is (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;dihydrobromide.
What is the SMILES notation for (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;dihydrobromide?
The canonical SMILES for (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;dihydrobromide is Br.Br.C[C@H](N)C(=O)NCCSSCCNC(=O)[C@H](C)N.
What is the InChIKey of (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;dihydrobromide?
The InChIKey is CNHWVTMMLHDPJW-FOMWZSOGSA-N. The full InChI is InChI=1S/C10H22N4O2S2.2BrH/c1-7(11)9(15)13-3-5-17-18-6-4-14-10(16)8(2)12;;/h7-8H,3-6,11-12H2,1-2H3,(H,13,15)(H,14,16);2*1H/t7-,8-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;dihydrobromide?
(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;dihydrobromide has a molecular weight of 456.27 g/mol, XLogP of 0.45, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;dihydrobromide is sourced from PubChem (CID 18631477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).