[3-(4-butoxycarbonylpiperazin-1-yl)-3-oxo-2-[(6-phenyl-4-propan-2-ylpyridine-2-carbonyl)amino]propyl]phosphonic acid

C27H37N4O7P — CID 66940149

IUPAC[3-(4-butoxycarbonylpiperazin-1-yl)-3-oxo-2-[(6-phenyl-4-propan-2-ylpyridine-2-carbonyl)amino]propyl]phosphonic acid
SMILESCCCCOC(=O)N1CCN(C(=O)C(CP(=O)(O)O)NC(=O)c2cc(C(C)C)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H37N4O7P/c1-4-5-15-38-27(34)31-13-11-30(12-14-31)26(33)24(18-39(35,36)37)29-25(32)23-17-21(19(2)3)16-22(28-23)20-9-7-6-8-10-20/h6-10,16-17,19,24H,4-5,11-15,18H2,1-3H3,(H,29,32)(H2,35,36,37)
InChIKeyYGOWXNOKGDGHIL-UHFFFAOYSA-N
MW560.59 g/mol
LogP3.23
Rot. Bonds10

About [3-(4-butoxycarbonylpiperazin-1-yl)-3-oxo-2-[(6-phenyl-4-propan-2-ylpyridine-2-carbonyl)amino]propyl]phosphonic acid

[3-(4-butoxycarbonylpiperazin-1-yl)-3-oxo-2-[(6-phenyl-4-propan-2-ylpyridine-2-carbonyl)amino]propyl]phosphonic acid (PubChem CID 66940149) has the molecular formula C27H37N4O7P and a molecular weight of 560.59 g/mol. Its IUPAC name is [3-(4-butoxycarbonylpiperazin-1-yl)-3-oxo-2-[(6-phenyl-4-propan-2-ylpyridine-2-carbonyl)amino]propyl]phosphonic acid.

Molecular Properties

Compound Name[3-(4-butoxycarbonylpiperazin-1-yl)-3-oxo-2-[(6-phenyl-4-propan-2-ylpyridine-2-carbonyl)amino]propyl]phosphonic acid
PubChem CID66940149
Molecular FormulaC27H37N4O7P
Molecular Weight560.59 g/mol
Exact Mass560.24
IUPAC Name[3-(4-butoxycarbonylpiperazin-1-yl)-3-oxo-2-[(6-phenyl-4-propan-2-ylpyridine-2-carbonyl)amino]propyl]phosphonic acid
SMILESCCCCOC(=O)N1CCN(C(=O)C(CP(=O)(O)O)NC(=O)c2cc(C(C)C)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H37N4O7P/c1-4-5-15-38-27(34)31-13-11-30(12-14-31)26(33)24(18-39(35,36)37)29-25(32)23-17-21(19(2)3)16-22(28-23)20-9-7-6-8-10-20/h6-10,16-17,19,24H,4-5,11-15,18H2,1-3H3,(H,29,32)(H2,35,36,37)
InChIKeyYGOWXNOKGDGHIL-UHFFFAOYSA-N
XLogP3.23
TPSA149.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.59
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-butoxycarbonylpiperazin-1-yl)-2-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid
CID 87200283
[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
CID 42630489
[3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphonic acid
CID 66940328
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45139403
butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 45140549
butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate
CID 87473496
(4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 45270314
butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 87211926
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(dimethylcarbamoyloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45140551
butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 87200341
ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 87200698
(4S)-4-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
CID 46232902

Frequently Asked Questions

What is the IUPAC name of [3-(4-butoxycarbonylpiperazin-1-yl)-3-oxo-2-[(6-phenyl-4-propan-2-ylpyridine-2-carbonyl)amino]propyl]phosphonic acid?
The IUPAC name of [3-(4-butoxycarbonylpiperazin-1-yl)-3-oxo-2-[(6-phenyl-4-propan-2-ylpyridine-2-carbonyl)amino]propyl]phosphonic acid (CID 66940149) is [3-(4-butoxycarbonylpiperazin-1-yl)-3-oxo-2-[(6-phenyl-4-propan-2-ylpyridine-2-carbonyl)amino]propyl]phosphonic acid.
What is the SMILES notation for [3-(4-butoxycarbonylpiperazin-1-yl)-3-oxo-2-[(6-phenyl-4-propan-2-ylpyridine-2-carbonyl)amino]propyl]phosphonic acid?
The canonical SMILES for [3-(4-butoxycarbonylpiperazin-1-yl)-3-oxo-2-[(6-phenyl-4-propan-2-ylpyridine-2-carbonyl)amino]propyl]phosphonic acid is CCCCOC(=O)N1CCN(C(=O)C(CP(=O)(O)O)NC(=O)c2cc(C(C)C)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of [3-(4-butoxycarbonylpiperazin-1-yl)-3-oxo-2-[(6-phenyl-4-propan-2-ylpyridine-2-carbonyl)amino]propyl]phosphonic acid?
The InChIKey is YGOWXNOKGDGHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N4O7P/c1-4-5-15-38-27(34)31-13-11-30(12-14-31)26(33)24(18-39(35,36)37)29-25(32)23-17-21(19(2)3)16-22(28-23)20-9-7-6-8-10-20/h6-10,16-17,19,24H,4-5,11-15,18H2,1-3H3,(H,29,32)(H2,35,36,37).
What are the key properties of [3-(4-butoxycarbonylpiperazin-1-yl)-3-oxo-2-[(6-phenyl-4-propan-2-ylpyridine-2-carbonyl)amino]propyl]phosphonic acid?
[3-(4-butoxycarbonylpiperazin-1-yl)-3-oxo-2-[(6-phenyl-4-propan-2-ylpyridine-2-carbonyl)amino]propyl]phosphonic acid has a molecular weight of 560.59 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-butoxycarbonylpiperazin-1-yl)-3-oxo-2-[(6-phenyl-4-propan-2-ylpyridine-2-carbonyl)amino]propyl]phosphonic acid is sourced from PubChem (CID 66940149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).