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

C31H45N7O6 — CID 170983995

IUPACtert-butyl 4-[3-[3-amino-2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoylphenoxy]propyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(NC/C=C/CNc2c(N)cc(C(N)=O)cc2OCCCN2CCN(C(=O)OC(C)(C)C)CC2)c(N)c1
InChIInChI=1S/C31H45N7O6/c1-31(2,3)44-30(41)38-15-13-37(14-16-38)12-7-17-43-26-20-22(28(34)39)19-24(33)27(26)36-11-6-5-10-35-25-9-8-21(18-23(25)32)29(40)42-4/h5-6,8-9,18-20,35-36H,7,10-17,32-33H2,1-4H3,(H2,34,39)/b6-5+
InChIKeyCQXNUHBIGSWIPP-AATRIKPKSA-N
MW611.74 g/mol
LogP3.14
Rot. Bonds13

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

tert-butyl 4-[3-[3-amino-2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoylphenoxy]propyl]piperazine-1-carboxylate (PubChem CID 170983995) has the molecular formula C31H45N7O6 and a molecular weight of 611.74 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-amino-2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoylphenoxy]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-amino-2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoylphenoxy]propyl]piperazine-1-carboxylate
PubChem CID170983995
Molecular FormulaC31H45N7O6
Molecular Weight611.74 g/mol
Exact Mass611.34
IUPAC Nametert-butyl 4-[3-[3-amino-2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoylphenoxy]propyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(NC/C=C/CNc2c(N)cc(C(N)=O)cc2OCCCN2CCN(C(=O)OC(C)(C)C)CC2)c(N)c1
InChIInChI=1S/C31H45N7O6/c1-31(2,3)44-30(41)38-15-13-37(14-16-38)12-7-17-43-26-20-22(28(34)39)19-24(33)27(26)36-11-6-5-10-35-25-9-8-21(18-23(25)32)29(40)42-4/h5-6,8-9,18-20,35-36H,7,10-17,32-33H2,1-4H3,(H2,34,39)/b6-5+
InChIKeyCQXNUHBIGSWIPP-AATRIKPKSA-N
XLogP3.14
TPSA187.50 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

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
3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide
CID 155786934
methyl 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate
CID 154942487
tert-butyl 4-(2-amino-5-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 164529973
tert-butyl 4-[3-(4-ethoxycarbonyl-2-fluorophenoxy)propyl]piperazine-1-carboxylate;triphenylphosphane
CID 159909427
tert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171082680
methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648
tert-butyl N-[1-[3-[3-amino-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formylphenoxy]propyl]piperidin-4-yl]carbamate
CID 178003378
tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate
CID 138620623
tert-butyl 4-[4-(6-carbamoyl-3-methylindazol-1-yl)butyl]piperazine-1-carboxylate;ethane
CID 178055485
tert-butyl 4-[3-[3-[4-(hydroperoxyamino)benzoyl]oxycyclobutyl]oxypropyl]piperazine-1-carboxylate
CID 165371056
tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate
CID 84551841

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-amino-2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoylphenoxy]propyl]piperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[3-[3-amino-2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoylphenoxy]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-amino-2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoylphenoxy]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-amino-2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoylphenoxy]propyl]piperazine-1-carboxylate is COC(=O)c1ccc(NC/C=C/CNc2c(N)cc(C(N)=O)cc2OCCCN2CCN(C(=O)OC(C)(C)C)CC2)c(N)c1.
What is the InChIKey of tert-butyl 4-[3-[3-amino-2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoylphenoxy]propyl]piperazine-1-carboxylate?
The InChIKey is CQXNUHBIGSWIPP-AATRIKPKSA-N. The full InChI is InChI=1S/C31H45N7O6/c1-31(2,3)44-30(41)38-15-13-37(14-16-38)12-7-17-43-26-20-22(28(34)39)19-24(33)27(26)36-11-6-5-10-35-25-9-8-21(18-23(25)32)29(40)42-4/h5-6,8-9,18-20,35-36H,7,10-17,32-33H2,1-4H3,(H2,34,39)/b6-5+.
What are the key properties of tert-butyl 4-[3-[3-amino-2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoylphenoxy]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[3-amino-2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoylphenoxy]propyl]piperazine-1-carboxylate has a molecular weight of 611.74 g/mol, XLogP of 3.14, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-amino-2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoylphenoxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 170983995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).