ditert-butyl (2S)-2-[[(2S)-6-[[8-[[8-[3-iodo-4-[[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]methyl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C62H102IN7O16 — CID 157162129

About ditert-butyl (2S)-2-[[(2S)-6-[[8-[[8-[3-iodo-4-[[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]methyl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-6-[[8-[[8-[3-iodo-4-[[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]methyl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 157162129) has the molecular formula C62H102IN7O16 and a molecular weight of 1328.43 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[[8-[[8-[3-iodo-4-[[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]methyl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-6-[[8-[[8-[3-iodo-4-[[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]methyl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 157162129
• Molecular Formula: C62H102IN7O16
• Molecular Weight: 1328.43 g/mol
• Exact Mass: 1327.64
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[[8-[[8-[3-iodo-4-[[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]methyl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-2-yl]amino]-8-oxooctanoyl]amino]-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)CCCCCCC(=O)NC(CCCCCC(=O)c1ccc(CN(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)c(I)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C62H102IN7O16/c1-57(2,3)81-49(74)36-35-45(52(77)84-60(10,11)12)68-54(78)67-44(51(76)83-59(7,8)9)29-26-27-37-65-47(72)31-24-19-20-25-32-48(73)66-43(50(75)82-58(4,5)6)28-22-21-23-30-46(71)40-33-34-41(42(63)38-40)39-70(56(80)86-62(16,17)18)53(64)69-55(79)85-61(13,14)15/h33-34,38,43-45H,19-32,35-37,39H2,1-18H3,(H,65,72)(H,66,73)(H2,64,69,79)(H2,67,68,78)/t43?,44-,45-/m0/s1
• InChIKey: WGESBBITAPZOFU-ZXOPEGPHSA-N
• XLogP: 10.71
• TPSA: 315.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.43
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[[8-[[8-[3-iodo-4-[[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]methyl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[[8-[[8-[3-iodo-4-[[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]methyl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 157162129) is ditert-butyl (2S)-2-[[(2S)-6-[[8-[[8-[3-iodo-4-[[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]methyl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-6-[[8-[[8-[3-iodo-4-[[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]methyl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-6-[[8-[[8-[3-iodo-4-[[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]methyl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-2-yl]amino]-8-oxooctanoyl]amino]-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)CCCCCCC(=O)NC(CCCCCC(=O)c1ccc(CN(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)c(I)c1)C(=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-[[8-[[8-[3-iodo-4-[[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]methyl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is WGESBBITAPZOFU-ZXOPEGPHSA-N. The full InChI is InChI=1S/C62H102IN7O16/c1-57(2,3)81-49(74)36-35-45(52(77)84-60(10,11)12)68-54(78)67-44(51(76)83-59(7,8)9)29-26-27-37-65-47(72)31-24-19-20-25-32-48(73)66-43(50(75)82-58(4,5)6)28-22-21-23-30-46(71)40-33-34-41(42(63)38-40)39-70(56(80)86-62(16,17)18)53(64)69-55(79)85-61(13,14)15/h33-34,38,43-45H,19-32,35-37,39H2,1-18H3,(H,65,72)(H,66,73)(H2,64,69,79)(H2,67,68,78)/t43?,44-,45-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-6-[[8-[[8-[3-iodo-4-[[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]methyl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-6-[[8-[[8-[3-iodo-4-[[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]methyl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 1328.43 g/mol, XLogP of 10.71, 30 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-6-[[8-[[8-[3-iodo-4-[[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]methyl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 157162129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).