ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[3-[(4-methoxyphenyl)methoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C82H124N8O19 — CID 129315497

About ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[3-[(4-methoxyphenyl)methoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[3-[(4-methoxyphenyl)methoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 129315497) has the molecular formula C82H124N8O19 and a molecular weight of 1525.93 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[3-[(4-methoxyphenyl)methoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[3-[(4-methoxyphenyl)methoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 129315497
• Molecular Formula: C82H124N8O19
• Molecular Weight: 1525.93 g/mol
• Exact Mass: 1524.90
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[3-[(4-methoxyphenyl)methoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: COc1ccc(COc2ccc(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(=O)OC(C)(C)C)nc2CN(CCN(CC(=O)OC(C)(C)C)Cc2nc(CCC(=O)OC(C)(C)C)ccc2OCc2ccc(OC)cc2)CC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C82H124N8O19/c1-77(2,3)104-70(93)44-35-59-33-42-67(103-55-57-30-38-61(101-20)39-31-57)65(86-59)51-90(53-73(96)107-80(10,11)12)49-48-89(52-72(95)106-79(7,8)9)50-64-66(102-54-56-28-36-60(100-19)37-29-56)41-32-58(85-64)34-43-69(92)84-46-24-21-22-27-68(91)83-47-25-23-26-62(74(97)108-81(13,14)15)87-76(99)88-63(75(98)109-82(16,17)18)40-45-71(94)105-78(4,5)6/h28-33,36-39,41-42,62-63H,21-27,34-35,40,43-55H2,1-20H3,(H,83,91)(H,84,92)(H2,87,88,99)/t62-,63-/m0/s1
• InChIKey: BIBRVBXSDVLMQT-NTGUUYCISA-N
• XLogP: 11.65
• TPSA: 326.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 43
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1525.93
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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-[[(2S)-6-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[3-[(4-methoxyphenyl)methoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[3-[(4-methoxyphenyl)methoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 129315497) is ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[3-[(4-methoxyphenyl)methoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[3-[(4-methoxyphenyl)methoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[3-[(4-methoxyphenyl)methoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is COc1ccc(COc2ccc(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(=O)OC(C)(C)C)nc2CN(CCN(CC(=O)OC(C)(C)C)Cc2nc(CCC(=O)OC(C)(C)C)ccc2OCc2ccc(OC)cc2)CC(=O)OC(C)(C)C)cc1.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[3-[(4-methoxyphenyl)methoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is BIBRVBXSDVLMQT-NTGUUYCISA-N. The full InChI is InChI=1S/C82H124N8O19/c1-77(2,3)104-70(93)44-35-59-33-42-67(103-55-57-30-38-61(101-20)39-31-57)65(86-59)51-90(53-73(96)107-80(10,11)12)49-48-89(52-72(95)106-79(7,8)9)50-64-66(102-54-56-28-36-60(100-19)37-29-56)41-32-58(85-64)34-43-69(92)84-46-24-21-22-27-68(91)83-47-25-23-26-62(74(97)108-81(13,14)15)87-76(99)88-63(75(98)109-82(16,17)18)40-45-71(94)105-78(4,5)6/h28-33,36-39,41-42,62-63H,21-27,34-35,40,43-55H2,1-20H3,(H,83,91)(H,84,92)(H2,87,88,99)/t62-,63-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[3-[(4-methoxyphenyl)methoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[3-[(4-methoxyphenyl)methoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 1525.93 g/mol, XLogP of 11.65, 43 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[3-[(4-methoxyphenyl)methoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 129315497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).