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

C57H96N6O23 — CID 159073417

IUPACditert-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
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CCCOCCCC(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C57H96N6O23/c1-55(2,3)84-51(67)22-21-47(53(69)86-57(7,8)9)61-54(70)60-46(52(68)85-56(4,5)6)16-10-11-23-58-49(65)17-13-25-76-27-28-77-29-30-78-31-32-79-33-34-80-35-36-81-37-38-82-39-40-83-50(66)18-14-26-75-24-12-15-44(64)42-59-45-20-19-43(62(71)72)41-48(45)63(73)74/h19-20,41,46-47,59H,10-18,21-40,42H2,1-9H3,(H,58,65)(H2,60,61,70)/t46-,47-/m0/s1
InChIKeyJZYIDOUXCGNDEC-MVRBIKRMSA-N
MW1233.41 g/mol
LogP5.63
Rot. Bonds50

About 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

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 (PubChem CID 159073417) has the molecular formula C57H96N6O23 and a molecular weight of 1233.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameditert-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
PubChem CID159073417
Molecular FormulaC57H96N6O23
Molecular Weight1233.41 g/mol
Exact Mass1232.65
IUPAC Nameditert-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
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CCCOCCCC(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C57H96N6O23/c1-55(2,3)84-51(67)22-21-47(53(69)86-57(7,8)9)61-54(70)60-46(52(68)85-56(4,5)6)16-10-11-23-58-49(65)17-13-25-76-27-28-77-29-30-78-31-32-79-33-34-80-35-36-81-37-38-82-39-40-83-50(66)18-14-26-75-24-12-15-44(64)42-59-45-20-19-43(62(71)72)41-48(45)63(73)74/h19-20,41,46-47,59H,10-18,21-40,42H2,1-9H3,(H,58,65)(H2,60,61,70)/t46-,47-/m0/s1
InChIKeyJZYIDOUXCGNDEC-MVRBIKRMSA-N
XLogP5.63
TPSA364.65 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds50
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.41
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(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
(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid
CID 176975716
ditert-butyl (2S)-2-[[(2S)-6-[[8-[[(2R)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155005934
ditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 162223312
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295139
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate
CID 169001754
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate
CID 140828337
N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide
CID 159150951
tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 145300742
2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
CID 152960114

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CCCOCCCC(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is JZYIDOUXCGNDEC-MVRBIKRMSA-N. The full InChI is InChI=1S/C57H96N6O23/c1-55(2,3)84-51(67)22-21-47(53(69)86-57(7,8)9)61-54(70)60-46(52(68)85-56(4,5)6)16-10-11-23-58-49(65)17-13-25-76-27-28-77-29-30-78-31-32-79-33-34-80-35-36-81-37-38-82-39-40-83-50(66)18-14-26-75-24-12-15-44(64)42-59-45-20-19-43(62(71)72)41-48(45)63(73)74/h19-20,41,46-47,59H,10-18,21-40,42H2,1-9H3,(H,58,65)(H2,60,61,70)/t46-,47-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1233.41 g/mol, XLogP of 5.63, 50 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159073417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).