tert-butyl 3-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate

C41H51N11O9 — CID 59119832

IUPACtert-butyl 3-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCN[C@@H](CCCCN)C(=O)NC(=O)c1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CC2CN(C(=O)OC(C)(C)C)CCN2c2ccnc(-n3ccnc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C41H51N11O9/c1-41(2,3)61-40(56)48-17-18-51(35-12-14-45-39(46-35)49-16-15-44-25-49)30(24-48)21-36(53)50(22-27-8-11-33-34(19-27)60-26-59-33)23-29-10-9-28(20-32(29)52(57)58)37(54)47-38(55)31(43-4)7-5-6-13-42/h8-12,14-16,19-20,25,30-31,43H,5-7,13,17-18,21-24,26,42H2,1-4H3,(H,47,54,55)/t30?,31-/m0/s1
InChIKeyANKRINILCCUERO-FLDQDSGZSA-N
MW841.93 g/mol
LogP3.32
Rot. Bonds16

About tert-butyl 3-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 3-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 59119832) has the molecular formula C41H51N11O9 and a molecular weight of 841.93 g/mol. Its IUPAC name is tert-butyl 3-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID59119832
Molecular FormulaC41H51N11O9
Molecular Weight841.93 g/mol
Exact Mass841.39
IUPAC Nametert-butyl 3-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCN[C@@H](CCCCN)C(=O)NC(=O)c1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CC2CN(C(=O)OC(C)(C)C)CCN2c2ccnc(-n3ccnc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C41H51N11O9/c1-41(2,3)61-40(56)48-17-18-51(35-12-14-45-39(46-35)49-16-15-44-25-49)30(24-48)21-36(53)50(22-27-8-11-33-34(19-27)60-26-59-33)23-29-10-9-28(20-32(29)52(57)58)37(54)47-38(55)31(43-4)7-5-6-13-42/h8-12,14-16,19-20,25,30-31,43H,5-7,13,17-18,21-24,26,42H2,1-4H3,(H,47,54,55)/t30?,31-/m0/s1
InChIKeyANKRINILCCUERO-FLDQDSGZSA-N
XLogP3.32
TPSA242.51 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.93
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate (CID 59119832) is tert-butyl 3-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate is CN[C@@H](CCCCN)C(=O)NC(=O)c1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CC2CN(C(=O)OC(C)(C)C)CCN2c2ccnc(-n3ccnc3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 3-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is ANKRINILCCUERO-FLDQDSGZSA-N. The full InChI is InChI=1S/C41H51N11O9/c1-41(2,3)61-40(56)48-17-18-51(35-12-14-45-39(46-35)49-16-15-44-25-49)30(24-48)21-36(53)50(22-27-8-11-33-34(19-27)60-26-59-33)23-29-10-9-28(20-32(29)52(57)58)37(54)47-38(55)31(43-4)7-5-6-13-42/h8-12,14-16,19-20,25,30-31,43H,5-7,13,17-18,21-24,26,42H2,1-4H3,(H,47,54,55)/t30?,31-/m0/s1.
What are the key properties of tert-butyl 3-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 3-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 841.93 g/mol, XLogP of 3.32, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 59119832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).