ditert-butyl (2S)-2-[[(2S)-6-[11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[[5-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-1H-imidazol-2-yl]methyl]amino]undecanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C71H120N10O18 — CID 122471522

About ditert-butyl (2S)-2-[[(2S)-6-[11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[[5-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-1H-imidazol-2-yl]methyl]amino]undecanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-6-[11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[[5-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-1H-imidazol-2-yl]methyl]amino]undecanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 122471522) has the molecular formula C71H120N10O18 and a molecular weight of 1401.79 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[[5-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-1H-imidazol-2-yl]methyl]amino]undecanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-6-[11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[[5-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-1H-imidazol-2-yl]methyl]amino]undecanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 122471522
• Molecular Formula: C71H120N10O18
• Molecular Weight: 1401.79 g/mol
• Exact Mass: 1400.88
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[[5-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-1H-imidazol-2-yl]methyl]amino]undecanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN(Cc1ncc(CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)[nH]1)Cc1nccn1CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C71H120N10O18/c1-65(2,3)93-57(85)35-34-51(63(91)99-71(19,20)21)77-64(92)76-50(62(90)98-70(16,17)18)32-29-30-36-73-54(82)33-28-26-24-22-23-25-27-31-38-78(42-52-74-41-49(75-52)40-55(83)80(45-58(86)94-66(4,5)6)46-59(87)95-67(7,8)9)43-53-72-37-39-79(53)44-56(84)81(47-60(88)96-68(10,11)12)48-61(89)97-69(13,14)15/h37,39,41,50-51H,22-36,38,40,42-48H2,1-21H3,(H,73,82)(H,74,75)(H2,76,77,92)/t50-,51-/m0/s1
• InChIKey: OYLCSRFFTLIXCO-TZTPEXNXSA-N
• XLogP: 8.81
• TPSA: 344.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.79
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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-[11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[[5-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-1H-imidazol-2-yl]methyl]amino]undecanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[[5-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-1H-imidazol-2-yl]methyl]amino]undecanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 122471522) is ditert-butyl (2S)-2-[[(2S)-6-[11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[[5-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-1H-imidazol-2-yl]methyl]amino]undecanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-6-[11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[[5-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-1H-imidazol-2-yl]methyl]amino]undecanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-6-[11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[[5-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-1H-imidazol-2-yl]methyl]amino]undecanoylamino]-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)CCCCCCCCCCN(Cc1ncc(CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)[nH]1)Cc1nccn1CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-6-[11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[[5-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-1H-imidazol-2-yl]methyl]amino]undecanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is OYLCSRFFTLIXCO-TZTPEXNXSA-N. The full InChI is InChI=1S/C71H120N10O18/c1-65(2,3)93-57(85)35-34-51(63(91)99-71(19,20)21)77-64(92)76-50(62(90)98-70(16,17)18)32-29-30-36-73-54(82)33-28-26-24-22-23-25-27-31-38-78(42-52-74-41-49(75-52)40-55(83)80(45-58(86)94-66(4,5)6)46-59(87)95-67(7,8)9)43-53-72-37-39-79(53)44-56(84)81(47-60(88)96-68(10,11)12)48-61(89)97-69(13,14)15/h37,39,41,50-51H,22-36,38,40,42-48H2,1-21H3,(H,73,82)(H,74,75)(H2,76,77,92)/t50-,51-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-6-[11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[[5-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-1H-imidazol-2-yl]methyl]amino]undecanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-6-[11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[[5-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-1H-imidazol-2-yl]methyl]amino]undecanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 1401.79 g/mol, XLogP of 8.81, 39 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-6-[11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[[5-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-1H-imidazol-2-yl]methyl]amino]undecanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 122471522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).