[4-[3-(5-azidopentanoylamino)propanoyl]-1-(3,3-dimethyl-2-oxopentyl)piperazin-2-yl]methyl 1-methylcyclopropane-1-carboxylate

C25H42N6O5 — CID 155350872

IUPAC[4-[3-(5-azidopentanoylamino)propanoyl]-1-(3,3-dimethyl-2-oxopentyl)piperazin-2-yl]methyl 1-methylcyclopropane-1-carboxylate
SMILESCCC(C)(C)C(=O)CN1CCN(C(=O)CCNC(=O)CCCCN=[N+]=[N-])CC1COC(=O)C1(C)CC1
InChIInChI=1S/C25H42N6O5/c1-5-24(2,3)20(32)17-30-14-15-31(16-19(30)18-36-23(35)25(4)10-11-25)22(34)9-13-27-21(33)8-6-7-12-28-29-26/h19H,5-18H2,1-4H3,(H,27,33)
InChIKeyBPACOQXKIYXYTO-UHFFFAOYSA-N
MW506.65 g/mol
LogP2.83
Rot. Bonds15

About [4-[3-(5-azidopentanoylamino)propanoyl]-1-(3,3-dimethyl-2-oxopentyl)piperazin-2-yl]methyl 1-methylcyclopropane-1-carboxylate

[4-[3-(5-azidopentanoylamino)propanoyl]-1-(3,3-dimethyl-2-oxopentyl)piperazin-2-yl]methyl 1-methylcyclopropane-1-carboxylate (PubChem CID 155350872) has the molecular formula C25H42N6O5 and a molecular weight of 506.65 g/mol. Its IUPAC name is [4-[3-(5-azidopentanoylamino)propanoyl]-1-(3,3-dimethyl-2-oxopentyl)piperazin-2-yl]methyl 1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[4-[3-(5-azidopentanoylamino)propanoyl]-1-(3,3-dimethyl-2-oxopentyl)piperazin-2-yl]methyl 1-methylcyclopropane-1-carboxylate
PubChem CID155350872
Molecular FormulaC25H42N6O5
Molecular Weight506.65 g/mol
Exact Mass506.32
IUPAC Name[4-[3-(5-azidopentanoylamino)propanoyl]-1-(3,3-dimethyl-2-oxopentyl)piperazin-2-yl]methyl 1-methylcyclopropane-1-carboxylate
SMILESCCC(C)(C)C(=O)CN1CCN(C(=O)CCNC(=O)CCCCN=[N+]=[N-])CC1COC(=O)C1(C)CC1
InChIInChI=1S/C25H42N6O5/c1-5-24(2,3)20(32)17-30-14-15-31(16-19(30)18-36-23(35)25(4)10-11-25)22(34)9-13-27-21(33)8-6-7-12-28-29-26/h19H,5-18H2,1-4H3,(H,27,33)
InChIKeyBPACOQXKIYXYTO-UHFFFAOYSA-N
XLogP2.83
TPSA144.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(2-methylpropanoyloxymethyl)piperazin-1-yl]acetic acid
CID 155069945
2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(1-hydroxy-3-methyl-2-oxobutyl)piperazin-1-yl]acetic acid
CID 146467019
[4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate
CID 155069983
N-(4-azidobutyl)hexanamide
CID 106386708
N-(4-azidobutyl)heptanamide
CID 106386394
N-(3-aminopropyl)-6-azidohexanamide
CID 151488540
tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate
CID 121333119
tert-butyl N-[[4-(6-azidohexanoyl)piperazine-1-carbonyl]amino]carbamate
CID 172612180
7-azido-N-[(2-methylpropan-2-yl)oxy]heptanamide
CID 86614265
N-(4-azidobutyl)-4-ethoxybutanamide
CID 106386746
5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid
CID 118129737
ethyl 4-(3-azidopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365519

Frequently Asked Questions

What is the IUPAC name of [4-[3-(5-azidopentanoylamino)propanoyl]-1-(3,3-dimethyl-2-oxopentyl)piperazin-2-yl]methyl 1-methylcyclopropane-1-carboxylate?
The IUPAC name of [4-[3-(5-azidopentanoylamino)propanoyl]-1-(3,3-dimethyl-2-oxopentyl)piperazin-2-yl]methyl 1-methylcyclopropane-1-carboxylate (CID 155350872) is [4-[3-(5-azidopentanoylamino)propanoyl]-1-(3,3-dimethyl-2-oxopentyl)piperazin-2-yl]methyl 1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [4-[3-(5-azidopentanoylamino)propanoyl]-1-(3,3-dimethyl-2-oxopentyl)piperazin-2-yl]methyl 1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [4-[3-(5-azidopentanoylamino)propanoyl]-1-(3,3-dimethyl-2-oxopentyl)piperazin-2-yl]methyl 1-methylcyclopropane-1-carboxylate is CCC(C)(C)C(=O)CN1CCN(C(=O)CCNC(=O)CCCCN=[N+]=[N-])CC1COC(=O)C1(C)CC1.
What is the InChIKey of [4-[3-(5-azidopentanoylamino)propanoyl]-1-(3,3-dimethyl-2-oxopentyl)piperazin-2-yl]methyl 1-methylcyclopropane-1-carboxylate?
The InChIKey is BPACOQXKIYXYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O5/c1-5-24(2,3)20(32)17-30-14-15-31(16-19(30)18-36-23(35)25(4)10-11-25)22(34)9-13-27-21(33)8-6-7-12-28-29-26/h19H,5-18H2,1-4H3,(H,27,33).
What are the key properties of [4-[3-(5-azidopentanoylamino)propanoyl]-1-(3,3-dimethyl-2-oxopentyl)piperazin-2-yl]methyl 1-methylcyclopropane-1-carboxylate?
[4-[3-(5-azidopentanoylamino)propanoyl]-1-(3,3-dimethyl-2-oxopentyl)piperazin-2-yl]methyl 1-methylcyclopropane-1-carboxylate has a molecular weight of 506.65 g/mol, XLogP of 2.83, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(5-azidopentanoylamino)propanoyl]-1-(3,3-dimethyl-2-oxopentyl)piperazin-2-yl]methyl 1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 155350872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).