2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid

C13H24BrN5O4 — CID 155175640

IUPAC2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid
SMILESC/N=C(\NC)NCCCC(NC(=O)CCNC(=O)CBr)C(=O)O
InChIInChI=1S/C13H24BrN5O4/c1-15-13(16-2)18-6-3-4-9(12(22)23)19-10(20)5-7-17-11(21)8-14/h9H,3-8H2,1-2H3,(H,17,21)(H,19,20)(H,22,23)(H2,15,16,18)
InChIKeyJVFQMNGECCKGQB-UHFFFAOYSA-N
MW394.27 g/mol
LogP-0.97
Rot. Bonds10

About 2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid

2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid (PubChem CID 155175640) has the molecular formula C13H24BrN5O4 and a molecular weight of 394.27 g/mol. Its IUPAC name is 2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid
PubChem CID155175640
Molecular FormulaC13H24BrN5O4
Molecular Weight394.27 g/mol
Exact Mass393.10
IUPAC Name2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid
SMILESC/N=C(\NC)NCCCC(NC(=O)CCNC(=O)CBr)C(=O)O
InChIInChI=1S/C13H24BrN5O4/c1-15-13(16-2)18-6-3-4-9(12(22)23)19-10(20)5-7-17-11(21)8-14/h9H,3-8H2,1-2H3,(H,17,21)(H,19,20)(H,22,23)(H2,15,16,18)
InChIKeyJVFQMNGECCKGQB-UHFFFAOYSA-N
XLogP-0.97
TPSA131.92 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid
CID 158304088
16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid
CID 88929631
methyl 2,5-bis[(2-bromoacetyl)amino]pentanoate
CID 144871728
(2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 130368722
6-[(2-bromoacetyl)amino]-2-methylhexanoic acid
CID 118167390
(2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 46737316
(2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;hydrochloride
CID 56777147
(2S)-5-amino-2-[3-(methoxycarbonylamino)propanoylamino]-5-oxopentanoic acid
CID 170287274
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
5-[(N,N'-dimethylcarbamimidoyl)amino]-N-methylpentanamide
CID 170258094
6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid
CID 156529854
(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
CID 87631633

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid?
The IUPAC name of 2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid (CID 155175640) is 2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid.
What is the SMILES notation for 2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid?
The canonical SMILES for 2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid is C/N=C(\NC)NCCCC(NC(=O)CCNC(=O)CBr)C(=O)O.
What is the InChIKey of 2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid?
The InChIKey is JVFQMNGECCKGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN5O4/c1-15-13(16-2)18-6-3-4-9(12(22)23)19-10(20)5-7-17-11(21)8-14/h9H,3-8H2,1-2H3,(H,17,21)(H,19,20)(H,22,23)(H2,15,16,18).
What are the key properties of 2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid?
2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid has a molecular weight of 394.27 g/mol, XLogP of -0.97, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid is sourced from PubChem (CID 155175640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).