tert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate

C53H81BrN8O13 — CID 159568242

IUPACtert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2C1=O.CC(C)(C)OC(=O)CC[C@H](N)C(N)=O.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1CBr
InChIInChI=1S/C26H38N4O6.C18H25BrN2O4.C9H18N2O3/c1-25(2,3)35-21(31)10-9-20(22(27)32)30-16-17-15-18(7-8-19(17)23(30)33)28-11-13-29(14-12-28)24(34)36-26(4,5)6;1-18(2,3)25-17(23)21-9-7-20(8-10-21)14-5-6-15(16(22)24-4)13(11-14)12-19;1-9(2,3)14-7(12)5-4-6(10)8(11)13/h7-8,15,20H,9-14,16H2,1-6H3,(H2,27,32);5-6,11H,7-10,12H2,1-4H3;6H,4-5,10H2,1-3H3,(H2,11,13)/t20-;;6-/m0.0/s1
InChIKeyMHMBVFXVKCSPPS-SNRBVUFUSA-N
MW1118.18 g/mol
LogP6.02
Rot. Bonds13

About tert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate

tert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate (PubChem CID 159568242) has the molecular formula C53H81BrN8O13 and a molecular weight of 1118.18 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate
PubChem CID159568242
Molecular FormulaC53H81BrN8O13
Molecular Weight1118.18 g/mol
Exact Mass1116.51
IUPAC Nametert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2C1=O.CC(C)(C)OC(=O)CC[C@H](N)C(N)=O.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1CBr
InChIInChI=1S/C26H38N4O6.C18H25BrN2O4.C9H18N2O3/c1-25(2,3)35-21(31)10-9-20(22(27)32)30-16-17-15-18(7-8-19(17)23(30)33)28-11-13-29(14-12-28)24(34)36-26(4,5)6;1-18(2,3)25-17(23)21-9-7-20(8-10-21)14-5-6-15(16(22)24-4)13(11-14)12-19;1-9(2,3)14-7(12)5-4-6(10)8(11)13/h7-8,15,20H,9-14,16H2,1-6H3,(H2,27,32);5-6,11H,7-10,12H2,1-4H3;6H,4-5,10H2,1-3H3,(H2,11,13)/t20-;;6-/m0.0/s1
InChIKeyMHMBVFXVKCSPPS-SNRBVUFUSA-N
XLogP6.02
TPSA276.97 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.18
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate with MolForge

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Related Compounds

tert-butyl 4-[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 134562547
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
CID 174272915
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate
CID 134579943
tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278418
methyl (4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 171070285
tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 171075070
tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579721
tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579626
tert-butyl 2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3,6,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-7-carboxylate
CID 171588183

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate?
The IUPAC name of tert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate (CID 159568242) is tert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate.
What is the SMILES notation for tert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate?
The canonical SMILES for tert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate is CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2C1=O.CC(C)(C)OC(=O)CC[C@H](N)C(N)=O.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1CBr.
What is the InChIKey of tert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate?
The InChIKey is MHMBVFXVKCSPPS-SNRBVUFUSA-N. The full InChI is InChI=1S/C26H38N4O6.C18H25BrN2O4.C9H18N2O3/c1-25(2,3)35-21(31)10-9-20(22(27)32)30-16-17-15-18(7-8-19(17)23(30)33)28-11-13-29(14-12-28)24(34)36-26(4,5)6;1-18(2,3)25-17(23)21-9-7-20(8-10-21)14-5-6-15(16(22)24-4)13(11-14)12-19;1-9(2,3)14-7(12)5-4-6(10)8(11)13/h7-8,15,20H,9-14,16H2,1-6H3,(H2,27,32);5-6,11H,7-10,12H2,1-4H3;6H,4-5,10H2,1-3H3,(H2,11,13)/t20-;;6-/m0.0/s1.
What are the key properties of tert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate?
tert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate has a molecular weight of 1118.18 g/mol, XLogP of 6.02, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate is sourced from PubChem (CID 159568242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).