3-(4-bromophenyl)-5-[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoyl]hydrazinyl]-5-oxopentanoic acid

C22H27BrN4O4 — CID 10696433

IUPAC3-(4-bromophenyl)-5-[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoyl]hydrazinyl]-5-oxopentanoic acid
SMILESCc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2ccc(Br)cc2)c1
InChIInChI=1S/C22H27BrN4O4/c1-15-9-11-25-19(12-15)24-10-3-2-4-20(28)26-27-21(29)13-17(14-22(30)31)16-5-7-18(23)8-6-16/h5-9,11-12,17H,2-4,10,13-14H2,1H3,(H,24,25)(H,26,28)(H,27,29)(H,30,31)
InChIKeyXCAFGCVKKHXFCE-UHFFFAOYSA-N
MW491.39 g/mol
LogP3.53
Rot. Bonds11

About 3-(4-bromophenyl)-5-[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoyl]hydrazinyl]-5-oxopentanoic acid

3-(4-bromophenyl)-5-[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoyl]hydrazinyl]-5-oxopentanoic acid (PubChem CID 10696433) has the molecular formula C22H27BrN4O4 and a molecular weight of 491.39 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoyl]hydrazinyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoyl]hydrazinyl]-5-oxopentanoic acid
PubChem CID10696433
Molecular FormulaC22H27BrN4O4
Molecular Weight491.39 g/mol
Exact Mass490.12
IUPAC Name3-(4-bromophenyl)-5-[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoyl]hydrazinyl]-5-oxopentanoic acid
SMILESCc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2ccc(Br)cc2)c1
InChIInChI=1S/C22H27BrN4O4/c1-15-9-11-25-19(12-15)24-10-3-2-4-20(28)26-27-21(29)13-17(14-22(30)31)16-5-7-18(23)8-6-16/h5-9,11-12,17H,2-4,10,13-14H2,1H3,(H,24,25)(H,26,28)(H,27,29)(H,30,31)
InChIKeyXCAFGCVKKHXFCE-UHFFFAOYSA-N
XLogP3.53
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-methyl-2-pyridinyl)amino]hexanoic acid
CID 18518012
methyl 5-[(4-methyl-2-pyridinyl)amino]pentanoate
CID 162756210
3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 18518066
(3S)-3-[4-(6-methylnaphthalen-2-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 161122198
3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid
CID 155331017
methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate
CID 18518049
3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 18518068
3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid
CID 155330944
(3R)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 158748193
4-[(4-methyl-2-pyridinyl)amino]-N-prop-2-enylbutanamide
CID 162756422
CID 70012491
CID 70012491
sodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 173243725

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoyl]hydrazinyl]-5-oxopentanoic acid?
The IUPAC name of 3-(4-bromophenyl)-5-[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoyl]hydrazinyl]-5-oxopentanoic acid (CID 10696433) is 3-(4-bromophenyl)-5-[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoyl]hydrazinyl]-5-oxopentanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-5-[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoyl]hydrazinyl]-5-oxopentanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-5-[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoyl]hydrazinyl]-5-oxopentanoic acid is Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2ccc(Br)cc2)c1.
What is the InChIKey of 3-(4-bromophenyl)-5-[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoyl]hydrazinyl]-5-oxopentanoic acid?
The InChIKey is XCAFGCVKKHXFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O4/c1-15-9-11-25-19(12-15)24-10-3-2-4-20(28)26-27-21(29)13-17(14-22(30)31)16-5-7-18(23)8-6-16/h5-9,11-12,17H,2-4,10,13-14H2,1H3,(H,24,25)(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 3-(4-bromophenyl)-5-[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoyl]hydrazinyl]-5-oxopentanoic acid?
3-(4-bromophenyl)-5-[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoyl]hydrazinyl]-5-oxopentanoic acid has a molecular weight of 491.39 g/mol, XLogP of 3.53, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoyl]hydrazinyl]-5-oxopentanoic acid is sourced from PubChem (CID 10696433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).