1-[[(2S)-1-[4-[[2-[6-amino-5-[8-[2-[2-[(2R)-4-[2-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-2-methylpiperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid

C74H91FN16O12S — CID 162683177

About 1-[[(2S)-1-[4-[[2-[6-amino-5-[8-[2-[2-[(2R)-4-[2-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-2-methylpiperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid

1-[[(2S)-1-[4-[[2-[6-amino-5-[8-[2-[2-[(2R)-4-[2-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-2-methylpiperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 162683177) has the molecular formula C74H91FN16O12S and a molecular weight of 1447.71 g/mol. Its IUPAC name is 1-[[(2S)-1-[4-[[2-[6-amino-5-[8-[2-[2-[(2R)-4-[2-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-2-methylpiperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(2S)-1-[4-[[2-[6-amino-5-[8-[2-[2-[(2R)-4-[2-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-2-methylpiperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid
• PubChem CID: 162683177
• Molecular Formula: C74H91FN16O12S
• Molecular Weight: 1447.71 g/mol
• Exact Mass: 1446.67
• IUPAC Name: 1-[[(2S)-1-[4-[[2-[6-amino-5-[8-[2-[2-[(2R)-4-[2-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-2-methylpiperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCN(CCOc4cc(N5C6CCC5CN(c5cc(-c7cc(F)ccc7OCc7ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C8(C(=O)O)CCC8)cc7)nnc5N)C6)ccn4)[C@H](C)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C74H91FN16O12S/c1-43(2)65(70(95)90-40-55(92)34-60(90)69(94)81-45(4)48-11-13-49(14-12-48)66-46(5)80-42-104-66)62-36-64(86-103-62)101-30-28-87-26-27-88(44(3)37-87)29-31-100-63-33-52(21-25-78-63)91-53-18-19-54(91)39-89(38-53)59-35-58(84-85-67(59)76)56-32-50(75)15-20-61(56)102-41-47-9-16-51(17-10-47)82-68(93)57(8-6-24-79-73(77)99)83-71(96)74(72(97)98)22-7-23-74/h9-17,20-21,25,32-33,35-36,42-45,53-55,57,60,65,92H,6-8,18-19,22-24,26-31,34,37-41H2,1-5H3,(H2,76,85)(H,81,94)(H,82,93)(H,83,96)(H,97,98)(H3,77,79,99)/t44-,45+,53?,54?,55-,57+,60+,65-/m1/s1
• InChIKey: NKPUAOSMBMYZNX-PGJIWZDQSA-N
• XLogP: 7.29
• TPSA: 364.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1447.71
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-[4-[[2-[6-amino-5-[8-[2-[2-[(2R)-4-[2-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-2-methylpiperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[(2S)-1-[4-[[2-[6-amino-5-[8-[2-[2-[(2R)-4-[2-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-2-methylpiperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid (CID 162683177) is 1-[[(2S)-1-[4-[[2-[6-amino-5-[8-[2-[2-[(2R)-4-[2-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-2-methylpiperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[(2S)-1-[4-[[2-[6-amino-5-[8-[2-[2-[(2R)-4-[2-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-2-methylpiperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[(2S)-1-[4-[[2-[6-amino-5-[8-[2-[2-[(2R)-4-[2-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-2-methylpiperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCN(CCOc4cc(N5C6CCC5CN(c5cc(-c7cc(F)ccc7OCc7ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C8(C(=O)O)CCC8)cc7)nnc5N)C6)ccn4)[C@H](C)C3)no2)C(C)C)cc1.

What is the InChIKey of 1-[[(2S)-1-[4-[[2-[6-amino-5-[8-[2-[2-[(2R)-4-[2-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-2-methylpiperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid?

The InChIKey is NKPUAOSMBMYZNX-PGJIWZDQSA-N. The full InChI is InChI=1S/C74H91FN16O12S/c1-43(2)65(70(95)90-40-55(92)34-60(90)69(94)81-45(4)48-11-13-49(14-12-48)66-46(5)80-42-104-66)62-36-64(86-103-62)101-30-28-87-26-27-88(44(3)37-87)29-31-100-63-33-52(21-25-78-63)91-53-18-19-54(91)39-89(38-53)59-35-58(84-85-67(59)76)56-32-50(75)15-20-61(56)102-41-47-9-16-51(17-10-47)82-68(93)57(8-6-24-79-73(77)99)83-71(96)74(72(97)98)22-7-23-74/h9-17,20-21,25,32-33,35-36,42-45,53-55,57,60,65,92H,6-8,18-19,22-24,26-31,34,37-41H2,1-5H3,(H2,76,85)(H,81,94)(H,82,93)(H,83,96)(H,97,98)(H3,77,79,99)/t44-,45+,53?,54?,55-,57+,60+,65-/m1/s1.

What are the key properties of 1-[[(2S)-1-[4-[[2-[6-amino-5-[8-[2-[2-[(2R)-4-[2-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-2-methylpiperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid?

1-[[(2S)-1-[4-[[2-[6-amino-5-[8-[2-[2-[(2R)-4-[2-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-2-methylpiperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 1447.71 g/mol, XLogP of 7.29, 30 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-1-[4-[[2-[6-amino-5-[8-[2-[2-[(2R)-4-[2-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-2-methylpiperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 162683177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).