1-[(E)-3-[3-[4-[[1-[2-[2-[2-[2-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide

C60H77N11O11S — CID 171637846

About 1-[(E)-3-[3-[4-[[1-[2-[2-[2-[2-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide

1-[(E)-3-[3-[4-[[1-[2-[2-[2-[2-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide (PubChem CID 171637846) has the molecular formula C60H77N11O11S and a molecular weight of 1160.41 g/mol. Its IUPAC name is 1-[(E)-3-[3-[4-[[1-[2-[2-[2-[2-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide.

Molecular Properties

• Compound Name: 1-[(E)-3-[3-[4-[[1-[2-[2-[2-[2-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
• PubChem CID: 171637846
• Molecular Formula: C60H77N11O11S
• Molecular Weight: 1160.41 g/mol
• Exact Mass: 1159.55
• IUPAC Name: 1-[(E)-3-[3-[4-[[1-[2-[2-[2-[2-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
• SMILES: Cc1cc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCCCC2C(N)=O)ccc1OCc1cn(CCOCCOCCOCCOCC(=O)NC(C(=O)N2CCC(O)C2)C(C)(C)C)nn1.Cc1ncsc1-c1ccc(CNC=O)cc1
• InChI: InChI=1S/C48H65N9O10.C12H12N2OS/c1-34-28-35(44-36(29-57(52-44)38-10-6-5-7-11-38)14-16-43(60)56-18-9-8-12-40(56)46(49)61)13-15-41(34)67-32-37-30-55(53-51-37)20-21-63-22-23-64-24-25-65-26-27-66-33-42(59)50-45(48(2,3)4)47(62)54-19-17-39(58)31-54;1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15/h5-7,10-11,13-16,28-30,39-40,45,58H,8-9,12,17-27,31-33H2,1-4H3,(H2,49,61)(H,50,59);2-5,7-8H,6H2,1H3,(H,13,15)/b16-14+
• InChIKey: NLSRDICWTXKTMZ-BACBYAOASA-N
• XLogP: 5.45
• TPSA: 269.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.41
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[3-[4-[[1-[2-[2-[2-[2-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?

The IUPAC name of 1-[(E)-3-[3-[4-[[1-[2-[2-[2-[2-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide (CID 171637846) is 1-[(E)-3-[3-[4-[[1-[2-[2-[2-[2-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide.

What is the SMILES notation for 1-[(E)-3-[3-[4-[[1-[2-[2-[2-[2-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?

The canonical SMILES for 1-[(E)-3-[3-[4-[[1-[2-[2-[2-[2-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide is Cc1cc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCCCC2C(N)=O)ccc1OCc1cn(CCOCCOCCOCCOCC(=O)NC(C(=O)N2CCC(O)C2)C(C)(C)C)nn1.Cc1ncsc1-c1ccc(CNC=O)cc1.

What is the InChIKey of 1-[(E)-3-[3-[4-[[1-[2-[2-[2-[2-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?

The InChIKey is NLSRDICWTXKTMZ-BACBYAOASA-N. The full InChI is InChI=1S/C48H65N9O10.C12H12N2OS/c1-34-28-35(44-36(29-57(52-44)38-10-6-5-7-11-38)14-16-43(60)56-18-9-8-12-40(56)46(49)61)13-15-41(34)67-32-37-30-55(53-51-37)20-21-63-22-23-64-24-25-65-26-27-66-33-42(59)50-45(48(2,3)4)47(62)54-19-17-39(58)31-54;1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15/h5-7,10-11,13-16,28-30,39-40,45,58H,8-9,12,17-27,31-33H2,1-4H3,(H2,49,61)(H,50,59);2-5,7-8H,6H2,1H3,(H,13,15)/b16-14+;.

What are the key properties of 1-[(E)-3-[3-[4-[[1-[2-[2-[2-[2-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?

1-[(E)-3-[3-[4-[[1-[2-[2-[2-[2-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide has a molecular weight of 1160.41 g/mol, XLogP of 5.45, 28 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3-[3-[4-[[1-[2-[2-[2-[2-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide is sourced from PubChem (CID 171637846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).