dibenzyl 2-[[2-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanedioate

C71H96N8O19 — CID 163945812

IUPACdibenzyl 2-[[2-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanedioate
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NCC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NC(CCC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C71H96N8O19/c1-48(2)39-58(79-66(88)57(40-49-21-13-9-14-22-49)73-41-53(80)42-75-69(91)98-71(6,7)8)64(86)74-43-60(82)77-56(68(90)97-70(3,4)5)29-32-59(81)72-35-36-92-37-38-93-47-61(83)76-54(30-33-62(84)94-44-50-23-15-10-16-24-50)65(87)78-55(67(89)96-46-52-27-19-12-20-28-52)31-34-63(85)95-45-51-25-17-11-18-26-51/h9-28,48,54-58,73H,29-47H2,1-8H3,(H,72,81)(H,74,86)(H,75,91)(H,76,83)(H,77,82)(H,78,87)(H,79,88)
InChIKeyRUYZWOSQVOPTHC-UHFFFAOYSA-N
MW1365.59 g/mol
LogP4.44
Rot. Bonds43

About dibenzyl 2-[[2-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanedioate

dibenzyl 2-[[2-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanedioate (PubChem CID 163945812) has the molecular formula C71H96N8O19 and a molecular weight of 1365.59 g/mol. Its IUPAC name is dibenzyl 2-[[2-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl 2-[[2-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanedioate
PubChem CID163945812
Molecular FormulaC71H96N8O19
Molecular Weight1365.59 g/mol
Exact Mass1364.68
IUPAC Namedibenzyl 2-[[2-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanedioate
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NCC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NC(CCC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C71H96N8O19/c1-48(2)39-58(79-66(88)57(40-49-21-13-9-14-22-49)73-41-53(80)42-75-69(91)98-71(6,7)8)64(86)74-43-60(82)77-56(68(90)97-70(3,4)5)29-32-59(81)72-35-36-92-37-38-93-47-61(83)76-54(30-33-62(84)94-44-50-23-15-10-16-24-50)65(87)78-55(67(89)96-46-52-27-19-12-20-28-52)31-34-63(85)95-45-51-25-17-11-18-26-51/h9-28,48,54-58,73H,29-47H2,1-8H3,(H,72,81)(H,74,86)(H,75,91)(H,76,83)(H,77,82)(H,78,87)(H,79,88)
InChIKeyRUYZWOSQVOPTHC-UHFFFAOYSA-N
XLogP4.44
TPSA365.69 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds43
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.59
LogP ≤ 54.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze dibenzyl 2-[[2-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[2-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanedioate?
The IUPAC name of dibenzyl 2-[[2-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanedioate (CID 163945812) is dibenzyl 2-[[2-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanedioate.
What is the SMILES notation for dibenzyl 2-[[2-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanedioate?
The canonical SMILES for dibenzyl 2-[[2-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanedioate is CC(C)CC(NC(=O)C(Cc1ccccc1)NCC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NC(CCC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of dibenzyl 2-[[2-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanedioate?
The InChIKey is RUYZWOSQVOPTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H96N8O19/c1-48(2)39-58(79-66(88)57(40-49-21-13-9-14-22-49)73-41-53(80)42-75-69(91)98-71(6,7)8)64(86)74-43-60(82)77-56(68(90)97-70(3,4)5)29-32-59(81)72-35-36-92-37-38-93-47-61(83)76-54(30-33-62(84)94-44-50-23-15-10-16-24-50)65(87)78-55(67(89)96-46-52-27-19-12-20-28-52)31-34-63(85)95-45-51-25-17-11-18-26-51/h9-28,48,54-58,73H,29-47H2,1-8H3,(H,72,81)(H,74,86)(H,75,91)(H,76,83)(H,77,82)(H,78,87)(H,79,88).
What are the key properties of dibenzyl 2-[[2-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanedioate?
dibenzyl 2-[[2-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanedioate has a molecular weight of 1365.59 g/mol, XLogP of 4.44, 43 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[[2-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanedioate is sourced from PubChem (CID 163945812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).