tris(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-7-[4-[[[8-[3-azido-5-[8-[[1-[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate

C76H121N15O18 — CID 165049012

About tris(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-7-[4-[[[8-[3-azido-5-[8-[[1-[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate

tris(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-7-[4-[[[8-[3-azido-5-[8-[[1-[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate (PubChem CID 165049012) has the molecular formula C76H121N15O18 and a molecular weight of 1532.89 g/mol. Its IUPAC name is tris(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-7-[4-[[[8-[3-azido-5-[8-[[1-[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: tris(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-7-[4-[[[8-[3-azido-5-[8-[[1-[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
• PubChem CID: 165049012
• Molecular Formula: C76H121N15O18
• Molecular Weight: 1532.89 g/mol
• Exact Mass: 1531.90
• IUPAC Name: tris(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-7-[4-[[[8-[3-azido-5-[8-[[1-[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(CNC(=O)CCCCCCC(=O)c2cc(N=[N+]=[N-])cc(C(=O)CCCCCCC(=O)NCc3cn(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)nn3)c2)nn1)C(=O)OC(C)(C)C)C(C)(C)C.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C73H121N15O12.3CO2/c1-68(2,3)40-39-60(70(7,8)9)80-66(96)77-55(64(94)99-72(13,14)15)31-27-29-41-87-48-53(82-85-87)46-75-61(91)35-25-21-19-23-32-57(89)50-43-51(45-52(44-50)81-84-74)58(90)33-24-20-22-26-36-62(92)76-47-54-49-88(86-83-54)42-30-28-34-59(69(4,5)6)79-67(97)78-56(65(95)100-73(16,17)18)37-38-63(93)98-71(10,11)12;3*2-1-3/h43-45,48-49,55-56,59-60H,19-42,46-47H2,1-18H3,(H,75,91)(H,76,92)(H2,77,80,96)(H2,78,79,97);;;/t55-,56-,59-,60-;;;/m0.../s1
• InChIKey: PJEZTLTXXONBDN-MWJFFXJPSA-N
• XLogP: 11.88
• TPSA: 466.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 42
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1532.89
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-7-[4-[[[8-[3-azido-5-[8-[[1-[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?

The IUPAC name of tris(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-7-[4-[[[8-[3-azido-5-[8-[[1-[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate (CID 165049012) is tris(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-7-[4-[[[8-[3-azido-5-[8-[[1-[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for tris(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-7-[4-[[[8-[3-azido-5-[8-[[1-[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?

The canonical SMILES for tris(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-7-[4-[[[8-[3-azido-5-[8-[[1-[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate is CC(C)(C)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(CNC(=O)CCCCCCC(=O)c2cc(N=[N+]=[N-])cc(C(=O)CCCCCCC(=O)NCc3cn(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)nn3)c2)nn1)C(=O)OC(C)(C)C)C(C)(C)C.O=C=O.O=C=O.O=C=O.

What is the InChIKey of tris(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-7-[4-[[[8-[3-azido-5-[8-[[1-[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?

The InChIKey is PJEZTLTXXONBDN-MWJFFXJPSA-N. The full InChI is InChI=1S/C73H121N15O12.3CO2/c1-68(2,3)40-39-60(70(7,8)9)80-66(96)77-55(64(94)99-72(13,14)15)31-27-29-41-87-48-53(82-85-87)46-75-61(91)35-25-21-19-23-32-57(89)50-43-51(45-52(44-50)81-84-74)58(90)33-24-20-22-26-36-62(92)76-47-54-49-88(86-83-54)42-30-28-34-59(69(4,5)6)79-67(97)78-56(65(95)100-73(16,17)18)37-38-63(93)98-71(10,11)12;3*2-1-3/h43-45,48-49,55-56,59-60H,19-42,46-47H2,1-18H3,(H,75,91)(H,76,92)(H2,77,80,96)(H2,78,79,97);;;/t55-,56-,59-,60-;;;/m0.../s1.

What are the key properties of tris(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-7-[4-[[[8-[3-azido-5-[8-[[1-[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?

tris(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-7-[4-[[[8-[3-azido-5-[8-[[1-[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate has a molecular weight of 1532.89 g/mol, XLogP of 11.88, 42 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tris(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-7-[4-[[[8-[3-azido-5-[8-[[1-[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 165049012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).