2-amino-5-[[4-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]piperazin-1-yl]amino]-5-oxopentanoic acid

C33H45N7O4 — CID 11456210

IUPAC2-amino-5-[[4-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]piperazin-1-yl]amino]-5-oxopentanoic acid
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3C(=O)N3CCN(NC(=O)CCC(N)C(=O)O)CC3)cc2)n1
InChIInChI=1S/C33H45N7O4/c1-3-5-11-29-35-30(12-6-4-2)40(36-29)23-24-13-15-25(16-14-24)26-9-7-8-10-27(26)32(42)38-19-21-39(22-20-38)37-31(41)18-17-28(34)33(43)44/h7-10,13-16,28H,3-6,11-12,17-23,34H2,1-2H3,(H,37,41)(H,43,44)
InChIKeyJWKREKMYZYNABF-UHFFFAOYSA-N
MW603.77 g/mol
LogP3.66
Rot. Bonds15

About 2-amino-5-[[4-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]piperazin-1-yl]amino]-5-oxopentanoic acid

2-amino-5-[[4-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]piperazin-1-yl]amino]-5-oxopentanoic acid (PubChem CID 11456210) has the molecular formula C33H45N7O4 and a molecular weight of 603.77 g/mol. Its IUPAC name is 2-amino-5-[[4-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]piperazin-1-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[4-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]piperazin-1-yl]amino]-5-oxopentanoic acid
PubChem CID11456210
Molecular FormulaC33H45N7O4
Molecular Weight603.77 g/mol
Exact Mass603.35
IUPAC Name2-amino-5-[[4-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]piperazin-1-yl]amino]-5-oxopentanoic acid
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3C(=O)N3CCN(NC(=O)CCC(N)C(=O)O)CC3)cc2)n1
InChIInChI=1S/C33H45N7O4/c1-3-5-11-29-35-30(12-6-4-2)40(36-29)23-24-13-15-25(16-14-24)26-9-7-8-10-27(26)32(42)38-19-21-39(22-20-38)37-31(41)18-17-28(34)33(43)44/h7-10,13-16,28H,3-6,11-12,17-23,34H2,1-2H3,(H,37,41)(H,43,44)
InChIKeyJWKREKMYZYNABF-UHFFFAOYSA-N
XLogP3.66
TPSA146.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.77
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-5-[[4-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]piperazin-1-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-5-[[4-[[5-butyl-1-[[4-(2-prop-1-en-2-ylphenyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]cyclohexyl]methylamino]-5-oxopentanoic acid
CID 11157551
2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 54016075
2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 10410270
2-[(2-chloroacetyl)amino]-4-[2-[[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid
CID 11786829
2-[5-[(5-butyl-3-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976191
2-[5-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976287
3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 19976600
3-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propanoic acid
CID 10477858
4-[4-[[3-(3-methylbutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 139879133
3-[4-[(5-butyl-3-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 19976751
[3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751009
4-[4-[(5-butyl-3-ethyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 19976167

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[4-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]piperazin-1-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[4-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]piperazin-1-yl]amino]-5-oxopentanoic acid (CID 11456210) is 2-amino-5-[[4-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]piperazin-1-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[4-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]piperazin-1-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[4-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]piperazin-1-yl]amino]-5-oxopentanoic acid is CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3C(=O)N3CCN(NC(=O)CCC(N)C(=O)O)CC3)cc2)n1.
What is the InChIKey of 2-amino-5-[[4-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]piperazin-1-yl]amino]-5-oxopentanoic acid?
The InChIKey is JWKREKMYZYNABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O4/c1-3-5-11-29-35-30(12-6-4-2)40(36-29)23-24-13-15-25(16-14-24)26-9-7-8-10-27(26)32(42)38-19-21-39(22-20-38)37-31(41)18-17-28(34)33(43)44/h7-10,13-16,28H,3-6,11-12,17-23,34H2,1-2H3,(H,37,41)(H,43,44).
What are the key properties of 2-amino-5-[[4-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]piperazin-1-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[4-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]piperazin-1-yl]amino]-5-oxopentanoic acid has a molecular weight of 603.77 g/mol, XLogP of 3.66, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[4-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]piperazin-1-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11456210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).