(2R,5S)-5-[[2-[1,3-bis(tert-butylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[1-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]ethenoxymethyl]phenyl]-6-methyl-4-oxoheptanamide

C65H115N9O17S2 — CID 158297867

About (2R,5S)-5-[[2-[1,3-bis(tert-butylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[1-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]ethenoxymethyl]phenyl]-6-methyl-4-oxoheptanamide

(2R,5S)-5-[[2-[1,3-bis(tert-butylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[1-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]ethenoxymethyl]phenyl]-6-methyl-4-oxoheptanamide (PubChem CID 158297867) has the molecular formula C65H115N9O17S2 and a molecular weight of 1358.81 g/mol. Its IUPAC name is (2R,5S)-5-[[2-[1,3-bis(tert-butylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[1-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]ethenoxymethyl]phenyl]-6-methyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-[[2-[1,3-bis(tert-butylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[1-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]ethenoxymethyl]phenyl]-6-methyl-4-oxoheptanamide
• PubChem CID: 158297867
• Molecular Formula: C65H115N9O17S2
• Molecular Weight: 1358.81 g/mol
• Exact Mass: 1357.79
• IUPAC Name: (2R,5S)-5-[[2-[1,3-bis(tert-butylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[1-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]ethenoxymethyl]phenyl]-6-methyl-4-oxoheptanamide
• SMILES: C=C(NCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)(C)C)nn1)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CON=C(CSC(C)(C)C)CSC(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C65H115N9O17S2/c1-51(2)60(70-59(76)48-91-72-57(49-92-64(7,8)9)50-93-65(10,11)12)58(75)44-54(14-13-20-67-62(66)78)61(77)69-55-17-15-53(16-18-55)47-90-52(3)68-45-56-46-74(73-71-56)21-23-80-25-27-82-29-31-84-33-35-86-37-39-88-41-43-89-42-40-87-38-36-85-34-32-83-30-28-81-26-24-79-22-19-63(4,5)6/h15-18,46,51,54,60,68H,3,13-14,19-45,47-50H2,1-2,4-12H3,(H,69,77)(H,70,76)(H3,66,67,78)/t54-,60+/m1/s1
• InChIKey: GMDBXBMATVDQKU-WMSPKJFLSA-N
• XLogP: 7.21
• TPSA: 305.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 59
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.81
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[2-[1,3-bis(tert-butylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[1-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]ethenoxymethyl]phenyl]-6-methyl-4-oxoheptanamide?

The IUPAC name of (2R,5S)-5-[[2-[1,3-bis(tert-butylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[1-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]ethenoxymethyl]phenyl]-6-methyl-4-oxoheptanamide (CID 158297867) is (2R,5S)-5-[[2-[1,3-bis(tert-butylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[1-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]ethenoxymethyl]phenyl]-6-methyl-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-5-[[2-[1,3-bis(tert-butylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[1-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]ethenoxymethyl]phenyl]-6-methyl-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-5-[[2-[1,3-bis(tert-butylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[1-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]ethenoxymethyl]phenyl]-6-methyl-4-oxoheptanamide is C=C(NCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)(C)C)nn1)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CON=C(CSC(C)(C)C)CSC(C)(C)C)C(C)C)cc1.

What is the InChIKey of (2R,5S)-5-[[2-[1,3-bis(tert-butylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[1-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]ethenoxymethyl]phenyl]-6-methyl-4-oxoheptanamide?

The InChIKey is GMDBXBMATVDQKU-WMSPKJFLSA-N. The full InChI is InChI=1S/C65H115N9O17S2/c1-51(2)60(70-59(76)48-91-72-57(49-92-64(7,8)9)50-93-65(10,11)12)58(75)44-54(14-13-20-67-62(66)78)61(77)69-55-17-15-53(16-18-55)47-90-52(3)68-45-56-46-74(73-71-56)21-23-80-25-27-82-29-31-84-33-35-86-37-39-88-41-43-89-42-40-87-38-36-85-34-32-83-30-28-81-26-24-79-22-19-63(4,5)6/h15-18,46,51,54,60,68H,3,13-14,19-45,47-50H2,1-2,4-12H3,(H,69,77)(H,70,76)(H3,66,67,78)/t54-,60+/m1/s1.

What are the key properties of (2R,5S)-5-[[2-[1,3-bis(tert-butylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[1-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]ethenoxymethyl]phenyl]-6-methyl-4-oxoheptanamide?

(2R,5S)-5-[[2-[1,3-bis(tert-butylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[1-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]ethenoxymethyl]phenyl]-6-methyl-4-oxoheptanamide has a molecular weight of 1358.81 g/mol, XLogP of 7.21, 59 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[2-[1,3-bis(tert-butylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[1-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]ethenoxymethyl]phenyl]-6-methyl-4-oxoheptanamide is sourced from PubChem (CID 158297867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).