ditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate

C35H55N7O10 — CID 162223312

IUPACditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn1)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H55N7O10/c1-33(2,3)29(37-32(45)36-27(31(44)52-35(7,8)9)17-18-30(43)51-34(4,5)6)14-10-11-19-40-22-25(38-39-40)23-50-20-12-13-24-15-16-26(41(46)47)21-28(24)42(48)49/h15-16,21-22,27,29H,10-14,17-20,23H2,1-9H3,(H2,36,37,45)/t27-,29-/m0/s1
InChIKeyYBHVMLTZGRIZHB-YTMVLYRLSA-N
MW733.86 g/mol
LogP5.96
Rot. Bonds19

About ditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate (PubChem CID 162223312) has the molecular formula C35H55N7O10 and a molecular weight of 733.86 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
PubChem CID162223312
Molecular FormulaC35H55N7O10
Molecular Weight733.86 g/mol
Exact Mass733.40
IUPAC Nameditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn1)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H55N7O10/c1-33(2,3)29(37-32(45)36-27(31(44)52-35(7,8)9)17-18-30(43)51-34(4,5)6)14-10-11-19-40-22-25(38-39-40)23-50-20-12-13-24-15-16-26(41(46)47)21-28(24)42(48)49/h15-16,21-22,27,29H,10-14,17-20,23H2,1-9H3,(H2,36,37,45)/t27-,29-/m0/s1
InChIKeyYBHVMLTZGRIZHB-YTMVLYRLSA-N
XLogP5.96
TPSA219.95 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.86
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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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Related Compounds

ditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 118966081
ditert-butyl (2S)-2-[[(2S)-6-[4-(6-aminohexyl)triazol-1-yl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295137
ditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate
CID 164730231
(2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 146234109
ditert-butyl (2S)-2-[[(2S)-6-[4-[[8-[[(2S)-1-[[1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctoxy]methyl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 146234116
ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 159170019
ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-[5-(2,4-dinitroanilino)-4-oxopentoxy]butanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 159073417
(2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid
CID 158995889
(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 159170017
ditert-butyl 2-[[6-[[2-[5-[(2,4-dinitroanilino)methyl]-4-iodotriazol-1-yl]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 86711731
tris(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-7-[4-[[[8-[3-azido-5-[8-[[1-[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 165049012
(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[3-(2,4-dinitroanilino)-3-methylbutoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
CID 138605924

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate (CID 162223312) is ditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn1)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?
The InChIKey is YBHVMLTZGRIZHB-YTMVLYRLSA-N. The full InChI is InChI=1S/C35H55N7O10/c1-33(2,3)29(37-32(45)36-27(31(44)52-35(7,8)9)17-18-30(43)51-34(4,5)6)14-10-11-19-40-22-25(38-39-40)23-50-20-12-13-24-15-16-26(41(46)47)21-28(24)42(48)49/h15-16,21-22,27,29H,10-14,17-20,23H2,1-9H3,(H2,36,37,45)/t27-,29-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?
ditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate has a molecular weight of 733.86 g/mol, XLogP of 5.96, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 162223312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).