methyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate

C24H35N5O8 — CID 166639403

IUPACmethyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(CN2CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C24H35N5O8/c1-23(2,3)36-21(31)25-20(26-22(32)37-24(4,5)6)28-10-8-27(9-11-28)15-16-12-17(19(30)35-7)14-18(13-16)29(33)34/h12-14H,8-11,15H2,1-7H3,(H,25,26,31,32)
InChIKeyQMWVDTKDSMBMAG-UHFFFAOYSA-N
MW521.57 g/mol
LogP3.31
Rot. Bonds4

About methyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate

methyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate (PubChem CID 166639403) has the molecular formula C24H35N5O8 and a molecular weight of 521.57 g/mol. Its IUPAC name is methyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate
PubChem CID166639403
Molecular FormulaC24H35N5O8
Molecular Weight521.57 g/mol
Exact Mass521.25
IUPAC Namemethyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(CN2CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C24H35N5O8/c1-23(2,3)36-21(31)25-20(26-22(32)37-24(4,5)6)28-10-8-27(9-11-28)15-16-12-17(19(30)35-7)14-18(13-16)29(33)34/h12-14H,8-11,15H2,1-7H3,(H,25,26,31,32)
InChIKeyQMWVDTKDSMBMAG-UHFFFAOYSA-N
XLogP3.31
TPSA152.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate
CID 138958229
tert-butyl (NE)-N-[[4-[2-[18-(cyanomethyl)-3-[(3-fluorophenyl)methyl]-11-[(3-nitrophenyl)methyl]-3,11,14,18,24,25-hexazatricyclo[18.3.1.15,9]pentacosa-1(23),5,7,9(25),20(24),21-hexaen-14-yl]acetyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 10819793
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate
CID 10710322
methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate
CID 55473773
tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023782
methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 46655845
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate
CID 135467878
CID 173480945
CID 173480945
tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 50936681
N-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide
CID 131736801
tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate
CID 18536535

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate (CID 166639403) is methyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate is COC(=O)c1cc(CN2CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate?
The InChIKey is QMWVDTKDSMBMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O8/c1-23(2,3)36-21(31)25-20(26-22(32)37-24(4,5)6)28-10-8-27(9-11-28)15-16-12-17(19(30)35-7)14-18(13-16)29(33)34/h12-14H,8-11,15H2,1-7H3,(H,25,26,31,32).
What are the key properties of methyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate?
methyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate has a molecular weight of 521.57 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate is sourced from PubChem (CID 166639403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).