tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate

C62H94N10O11 — CID 118577651

About tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 118577651) has the molecular formula C62H94N10O11 and a molecular weight of 1155.49 g/mol. Its IUPAC name is tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate
• PubChem CID: 118577651
• Molecular Formula: C62H94N10O11
• Molecular Weight: 1155.49 g/mol
• Exact Mass: 1154.71
• IUPAC Name: tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C
• InChI: InChI=1S/C62H94N10O11/c1-14-42(4)55(68(11)59(79)54(41(2)3)66-60(67(9)10)69-34-36-70(37-35-69)61(80)83-62(6,7)8)49(81-12)39-53(76)71-33-21-24-48(71)56(82-13)43(5)57(77)65-47(38-44-22-17-15-18-23-44)58(78)64-46-28-26-45(27-29-46)40-63-50(73)25-19-16-20-32-72-51(74)30-31-52(72)75/h15,17-18,22-23,26-31,41-43,47-49,54-56H,14,16,19-21,24-25,32-40H2,1-13H3,(H,63,73)(H,64,78)(H,65,77)/b66-60+/t42-,43+,47-,48-,49+,54-,55-,56+/m0/s1
• InChIKey: JGGUMCFFPZPFGB-LZZQABMESA-N
• XLogP: 5.87
• TPSA: 232.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.49
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate (CID 118577651) is tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C.

What is the InChIKey of tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate?

The InChIKey is JGGUMCFFPZPFGB-LZZQABMESA-N. The full InChI is InChI=1S/C62H94N10O11/c1-14-42(4)55(68(11)59(79)54(41(2)3)66-60(67(9)10)69-34-36-70(37-35-69)61(80)83-62(6,7)8)49(81-12)39-53(76)71-33-21-24-48(71)56(82-13)43(5)57(77)65-47(38-44-22-17-15-18-23-44)58(78)64-46-28-26-45(27-29-46)40-63-50(73)25-19-16-20-32-72-51(74)30-31-52(72)75/h15,17-18,22-23,26-31,41-43,47-49,54-56H,14,16,19-21,24-25,32-40H2,1-13H3,(H,63,73)(H,64,78)(H,65,77)/b66-60+/t42-,43+,47-,48-,49+,54-,55-,56+/m0/s1.

What are the key properties of tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate?

tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 1155.49 g/mol, XLogP of 5.87, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 118577651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).