tert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate

C31H43N7O8 — CID 176638323

IUPACtert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(NC/C=C/CNc2c(OCCCN3CCN(C(=O)OC(C)(C)C)CC3)cc(C(N)=O)cc2[N+](=O)[O-])c(N)c1
InChIInChI=1S/C31H43N7O8/c1-31(2,3)46-30(41)37-15-13-36(14-16-37)12-7-17-45-26-20-22(28(33)39)19-25(38(42)43)27(26)35-11-6-5-10-34-24-9-8-21(18-23(24)32)29(40)44-4/h5-6,8-9,18-20,34-35H,7,10-17,32H2,1-4H3,(H2,33,39)/b6-5+
InChIKeyLKKBBJSUOHHBEV-AATRIKPKSA-N
MW641.73 g/mol
LogP3.46
Rot. Bonds14

About tert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate (PubChem CID 176638323) has the molecular formula C31H43N7O8 and a molecular weight of 641.73 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate
PubChem CID176638323
Molecular FormulaC31H43N7O8
Molecular Weight641.73 g/mol
Exact Mass641.32
IUPAC Nametert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(NC/C=C/CNc2c(OCCCN3CCN(C(=O)OC(C)(C)C)CC3)cc(C(N)=O)cc2[N+](=O)[O-])c(N)c1
InChIInChI=1S/C31H43N7O8/c1-31(2,3)46-30(41)37-15-13-36(14-16-37)12-7-17-45-26-20-22(28(33)39)19-25(38(42)43)27(26)35-11-6-5-10-34-24-9-8-21(18-23(24)32)29(40)44-4/h5-6,8-9,18-20,34-35H,7,10-17,32H2,1-4H3,(H2,33,39)/b6-5+
InChIKeyLKKBBJSUOHHBEV-AATRIKPKSA-N
XLogP3.46
TPSA204.62 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

tert-butyl 4-[3-[3-amino-2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoylphenoxy]propyl]piperazine-1-carboxylate
CID 170983995
4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid
CID 131986627
tert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate
CID 170571335
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide
CID 155786934
[(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate
CID 175148035
methyl 1-[(E)-4-[4-carbamoyl-2-(3-morpholin-4-ylpropoxy)-6-nitroanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate
CID 154942519
tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate
CID 131999827
tert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate
CID 178003324
tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
CID 148838118
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide
CID 60502670

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate (CID 176638323) is tert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate is COC(=O)c1ccc(NC/C=C/CNc2c(OCCCN3CCN(C(=O)OC(C)(C)C)CC3)cc(C(N)=O)cc2[N+](=O)[O-])c(N)c1.
What is the InChIKey of tert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate?
The InChIKey is LKKBBJSUOHHBEV-AATRIKPKSA-N. The full InChI is InChI=1S/C31H43N7O8/c1-31(2,3)46-30(41)37-15-13-36(14-16-37)12-7-17-45-26-20-22(28(33)39)19-25(38(42)43)27(26)35-11-6-5-10-34-24-9-8-21(18-23(24)32)29(40)44-4/h5-6,8-9,18-20,34-35H,7,10-17,32H2,1-4H3,(H2,33,39)/b6-5+.
What are the key properties of tert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate has a molecular weight of 641.73 g/mol, XLogP of 3.46, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 176638323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).