2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate

C21H29N6O7- — CID 18328841

IUPAC2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
SMILESCCCCOC(=O)NC(CNC(=O)CN1CCN(c2ccc(/C(N)=N/O)cc2)CC1=O)C(=O)[O-]
InChIInChI=1S/C21H30N6O7/c1-2-3-10-34-21(32)24-16(20(30)31)11-23-17(28)12-27-9-8-26(13-18(27)29)15-6-4-14(5-7-15)19(22)25-33/h4-7,16,33H,2-3,8-13H2,1H3,(H2,22,25)(H,23,28)(H,24,32)(H,30,31)/p-1
InChIKeyUZYQZAAQGMYLCV-UHFFFAOYSA-M
MW477.50 g/mol
LogP-1.81
Rot. Bonds11

About 2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate

2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate (PubChem CID 18328841) has the molecular formula C21H29N6O7- and a molecular weight of 477.50 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
PubChem CID18328841
Molecular FormulaC21H29N6O7-
Molecular Weight477.50 g/mol
Exact Mass477.21
IUPAC Name2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
SMILESCCCCOC(=O)NC(CNC(=O)CN1CCN(c2ccc(/C(N)=N/O)cc2)CC1=O)C(=O)[O-]
InChIInChI=1S/C21H30N6O7/c1-2-3-10-34-21(32)24-16(20(30)31)11-23-17(28)12-27-9-8-26(13-18(27)29)15-6-4-14(5-7-15)19(22)25-33/h4-7,16,33H,2-3,8-13H2,1H3,(H2,22,25)(H,23,28)(H,24,32)(H,30,31)/p-1
InChIKeyUZYQZAAQGMYLCV-UHFFFAOYSA-M
XLogP-1.81
TPSA189.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 5-1.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 18328788
(2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 173256918
(2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 173252202
2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 18328793
ethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate
CID 18321667
acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 160939217
ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 154053435
(2S)-2-(butoxycarbonylamino)-5-[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
CID 11466485
[(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
CID 67822026
methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetyl]amino]propanoate
CID 56981184
4-(4-ethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide;trihydrochloride
CID 139714848
butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 129101711

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate?
The IUPAC name of 2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate (CID 18328841) is 2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate.
What is the SMILES notation for 2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate?
The canonical SMILES for 2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate is CCCCOC(=O)NC(CNC(=O)CN1CCN(c2ccc(/C(N)=N/O)cc2)CC1=O)C(=O)[O-].
What is the InChIKey of 2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate?
The InChIKey is UZYQZAAQGMYLCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H30N6O7/c1-2-3-10-34-21(32)24-16(20(30)31)11-23-17(28)12-27-9-8-26(13-18(27)29)15-6-4-14(5-7-15)19(22)25-33/h4-7,16,33H,2-3,8-13H2,1H3,(H2,22,25)(H,23,28)(H,24,32)(H,30,31)/p-1.
What are the key properties of 2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate?
2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate has a molecular weight of 477.50 g/mol, XLogP of -1.81, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 18328841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).