ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[2-[(4-methoxyphenyl)methoxy]-5-(3-oxobutyl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate

C76H113N7O15 — CID 130187851

About ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[2-[(4-methoxyphenyl)methoxy]-5-(3-oxobutyl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[2-[(4-methoxyphenyl)methoxy]-5-(3-oxobutyl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate (PubChem CID 130187851) has the molecular formula C76H113N7O15 and a molecular weight of 1364.77 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[2-[(4-methoxyphenyl)methoxy]-5-(3-oxobutyl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[2-[(4-methoxyphenyl)methoxy]-5-(3-oxobutyl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
• PubChem CID: 130187851
• Molecular Formula: C76H113N7O15
• Molecular Weight: 1364.77 g/mol
• Exact Mass: 1363.83
• IUPAC Name: ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[2-[(4-methoxyphenyl)methoxy]-5-(3-oxobutyl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
• SMILES: COc1ccc(COc2ccc(CCC(C)=O)cc2CN(CCN(CC(C)=O)Cc2nc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)ccc2OCc2ccc(OC)cc2)CC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C76H113N7O15/c1-53(84)24-25-55-30-38-64(94-51-56-26-33-60(92-15)34-27-56)58(46-55)48-83(50-70(89)97-75(9,10)11)45-44-82(47-54(2)85)49-63-65(95-52-57-28-35-61(93-16)36-29-57)39-31-59(79-63)32-40-68(87)78-42-20-17-18-23-67(86)77-43-21-19-22-66(73(3,4)5)81-72(91)80-62(71(90)98-76(12,13)14)37-41-69(88)96-74(6,7)8/h26-31,33-36,38-39,46,62,66H,17-25,32,37,40-45,47-52H2,1-16H3,(H,77,86)(H,78,87)(H2,80,81,91)/t62-,66-/m0/s1
• InChIKey: DTTOWFDLJWQOSD-GPZINFIWSA-N
• XLogP: 11.46
• TPSA: 268.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1364.77
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[2-[(4-methoxyphenyl)methoxy]-5-(3-oxobutyl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[2-[(4-methoxyphenyl)methoxy]-5-(3-oxobutyl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate (CID 130187851) is ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[2-[(4-methoxyphenyl)methoxy]-5-(3-oxobutyl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[2-[(4-methoxyphenyl)methoxy]-5-(3-oxobutyl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[2-[(4-methoxyphenyl)methoxy]-5-(3-oxobutyl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate is COc1ccc(COc2ccc(CCC(C)=O)cc2CN(CCN(CC(C)=O)Cc2nc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)ccc2OCc2ccc(OC)cc2)CC(=O)OC(C)(C)C)cc1.

What is the InChIKey of ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[2-[(4-methoxyphenyl)methoxy]-5-(3-oxobutyl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?

The InChIKey is DTTOWFDLJWQOSD-GPZINFIWSA-N. The full InChI is InChI=1S/C76H113N7O15/c1-53(84)24-25-55-30-38-64(94-51-56-26-33-60(92-15)34-27-56)58(46-55)48-83(50-70(89)97-75(9,10)11)45-44-82(47-54(2)85)49-63-65(95-52-57-28-35-61(93-16)36-29-57)39-31-59(79-63)32-40-68(87)78-42-20-17-18-23-67(86)77-43-21-19-22-66(73(3,4)5)81-72(91)80-62(71(90)98-76(12,13)14)37-41-69(88)96-74(6,7)8/h26-31,33-36,38-39,46,62,66H,17-25,32,37,40-45,47-52H2,1-16H3,(H,77,86)(H,78,87)(H2,80,81,91)/t62-,66-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[2-[(4-methoxyphenyl)methoxy]-5-(3-oxobutyl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[2-[(4-methoxyphenyl)methoxy]-5-(3-oxobutyl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate has a molecular weight of 1364.77 g/mol, XLogP of 11.46, 42 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[2-[(4-methoxyphenyl)methoxy]-5-(3-oxobutyl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 130187851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).