tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[3-[[1-[5-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]pentyl]triazol-4-yl]methoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C61H74N14O8S — CID 171593660

About tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[3-[[1-[5-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]pentyl]triazol-4-yl]methoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[3-[[1-[5-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]pentyl]triazol-4-yl]methoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 171593660) has the molecular formula C61H74N14O8S and a molecular weight of 1163.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[3-[[1-[5-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]pentyl]triazol-4-yl]methoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[3-[[1-[5-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]pentyl]triazol-4-yl]methoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 171593660
• Molecular Formula: C61H74N14O8S
• Molecular Weight: 1163.42 g/mol
• Exact Mass: 1162.55
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[3-[[1-[5-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]pentyl]triazol-4-yl]methoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C(=O)c2cccc(OCc3cn(CCCCCOc4cccc(CNC(=O)c5cccc(NCc6nnc(-c7ccncn7)n6C)c5)c4)nn3)c2)s1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C61H74N14O8S/c1-40(72(5)60(80)83-61(2,3)4)56(77)67-53(42-18-9-7-10-19-42)59(79)75-29-16-25-50(75)58-65-35-51(84-58)54(76)43-20-15-24-48(33-43)82-38-46-37-74(71-68-46)28-11-8-12-30-81-47-23-13-17-41(31-47)34-64-57(78)44-21-14-22-45(32-44)63-36-52-69-70-55(73(52)6)49-26-27-62-39-66-49/h13-15,17,20-24,26-27,31-33,35,37,39-40,42,50,53,63H,7-12,16,18-19,25,28-30,34,36,38H2,1-6H3,(H,64,78)(H,67,77)/t40-,50-,53-/m0/s1
• InChIKey: AGDIHYRRPLPKLY-KVWCEHBASA-N
• XLogP: 8.91
• TPSA: 255.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.42
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[3-[[1-[5-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]pentyl]triazol-4-yl]methoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[3-[[1-[5-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]pentyl]triazol-4-yl]methoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 171593660) is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[3-[[1-[5-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]pentyl]triazol-4-yl]methoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[3-[[1-[5-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]pentyl]triazol-4-yl]methoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[3-[[1-[5-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]pentyl]triazol-4-yl]methoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C(=O)c2cccc(OCc3cn(CCCCCOc4cccc(CNC(=O)c5cccc(NCc6nnc(-c7ccncn7)n6C)c5)c4)nn3)c2)s1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[3-[[1-[5-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]pentyl]triazol-4-yl]methoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is AGDIHYRRPLPKLY-KVWCEHBASA-N. The full InChI is InChI=1S/C61H74N14O8S/c1-40(72(5)60(80)83-61(2,3)4)56(77)67-53(42-18-9-7-10-19-42)59(79)75-29-16-25-50(75)58-65-35-51(84-58)54(76)43-20-15-24-48(33-43)82-38-46-37-74(71-68-46)28-11-8-12-30-81-47-23-13-17-41(31-47)34-64-57(78)44-21-14-22-45(32-44)63-36-52-69-70-55(73(52)6)49-26-27-62-39-66-49/h13-15,17,20-24,26-27,31-33,35,37,39-40,42,50,53,63H,7-12,16,18-19,25,28-30,34,36,38H2,1-6H3,(H,64,78)(H,67,77)/t40-,50-,53-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[3-[[1-[5-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]pentyl]triazol-4-yl]methoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[3-[[1-[5-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]pentyl]triazol-4-yl]methoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1163.42 g/mol, XLogP of 8.91, 25 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[3-[[1-[5-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]pentyl]triazol-4-yl]methoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 171593660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).