ditert-butyl 2-[[6-[[4-[4-[[[2-[[3-[[8-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-8-prop-2-enoxyoctanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C81H117IN6O19 — CID 157458969

About ditert-butyl 2-[[6-[[4-[4-[[[2-[[3-[[8-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-8-prop-2-enoxyoctanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl 2-[[6-[[4-[4-[[[2-[[3-[[8-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-8-prop-2-enoxyoctanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 157458969) has the molecular formula C81H117IN6O19 and a molecular weight of 1605.75 g/mol. Its IUPAC name is ditert-butyl 2-[[6-[[4-[4-[[[2-[[3-[[8-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-8-prop-2-enoxyoctanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[[6-[[4-[4-[[[2-[[3-[[8-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-8-prop-2-enoxyoctanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 157458969
• Molecular Formula: C81H117IN6O19
• Molecular Weight: 1605.75 g/mol
• Exact Mass: 1604.74
• IUPAC Name: ditert-butyl 2-[[6-[[4-[4-[[[2-[[3-[[8-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-8-prop-2-enoxyoctanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: C=CCOC(=O)CCCCCC(NC(=O)CC(NC(=O)CC(CC(=O)CCCc1ccc(I)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)CC(Cc2ccc3ccccc3c2)C(=O)NCCCCC(NC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC)CC1
• InChI: InChI=1S/C81H117IN6O19/c1-15-44-103-69(93)30-18-16-17-28-62(85-68(92)50-65(76(100)107-81(11,12)13)86-67(91)49-59(73(97)105-79(5,6)7)47-61(89)27-23-24-52-34-39-60(82)40-35-52)72(96)84-51-53-31-37-56(38-32-53)66(90)48-58(46-54-33-36-55-25-19-20-26-57(55)45-54)71(95)83-43-22-21-29-63(74(98)102-14)87-77(101)88-64(75(99)106-80(8,9)10)41-42-70(94)104-78(2,3)4/h15,19-20,25-26,33-36,39-40,45,53,56,58-59,62-65H,1,16-18,21-24,27-32,37-38,41-44,46-51H2,2-14H3,(H,83,95)(H,84,96)(H,85,92)(H,86,91)(H2,87,88,101)
• InChIKey: GGLKDTXRGDWNFW-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 349.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 43
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1605.75
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[6-[[4-[4-[[[2-[[3-[[8-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-8-prop-2-enoxyoctanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl 2-[[6-[[4-[4-[[[2-[[3-[[8-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-8-prop-2-enoxyoctanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 157458969) is ditert-butyl 2-[[6-[[4-[4-[[[2-[[3-[[8-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-8-prop-2-enoxyoctanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl 2-[[6-[[4-[4-[[[2-[[3-[[8-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-8-prop-2-enoxyoctanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl 2-[[6-[[4-[4-[[[2-[[3-[[8-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-8-prop-2-enoxyoctanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate is C=CCOC(=O)CCCCCC(NC(=O)CC(NC(=O)CC(CC(=O)CCCc1ccc(I)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)CC(Cc2ccc3ccccc3c2)C(=O)NCCCCC(NC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC)CC1.

What is the InChIKey of ditert-butyl 2-[[6-[[4-[4-[[[2-[[3-[[8-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-8-prop-2-enoxyoctanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is GGLKDTXRGDWNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H117IN6O19/c1-15-44-103-69(93)30-18-16-17-28-62(85-68(92)50-65(76(100)107-81(11,12)13)86-67(91)49-59(73(97)105-79(5,6)7)47-61(89)27-23-24-52-34-39-60(82)40-35-52)72(96)84-51-53-31-37-56(38-32-53)66(90)48-58(46-54-33-36-55-25-19-20-26-57(55)45-54)71(95)83-43-22-21-29-63(74(98)102-14)87-77(101)88-64(75(99)106-80(8,9)10)41-42-70(94)104-78(2,3)4/h15,19-20,25-26,33-36,39-40,45,53,56,58-59,62-65H,1,16-18,21-24,27-32,37-38,41-44,46-51H2,2-14H3,(H,83,95)(H,84,96)(H,85,92)(H,86,91)(H2,87,88,101).

What are the key properties of ditert-butyl 2-[[6-[[4-[4-[[[2-[[3-[[8-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-8-prop-2-enoxyoctanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl 2-[[6-[[4-[4-[[[2-[[3-[[8-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-8-prop-2-enoxyoctanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 1605.75 g/mol, XLogP of 11.16, 43 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[[6-[[4-[4-[[[2-[[3-[[8-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-8-prop-2-enoxyoctanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 157458969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).