(2S,4R)-1-[(2S)-2-[[9-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-9-oxononanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C62H78F2N10O7S — CID 170278155

About (2S,4R)-1-[(2S)-2-[[9-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-9-oxononanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[9-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-9-oxononanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170278155) has the molecular formula C62H78F2N10O7S and a molecular weight of 1145.43 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[9-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-9-oxononanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[9-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-9-oxononanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170278155
• Molecular Formula: C62H78F2N10O7S
• Molecular Weight: 1145.43 g/mol
• Exact Mass: 1144.57
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[9-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-9-oxononanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: C=N/C(=C(/F)c1nc(OC[C@@H]2CCCN2C(=O)CCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)nc(N2CC3CCC(C2)N3)c1C)c1cc(O)cc2ccc(F)c(CC)c12
• InChI: InChI=1S/C62H78F2N10O7S/c1-8-46-48(63)25-22-40-27-44(75)28-47(52(40)46)55(65-7)53(64)54-36(2)58(72-31-41-23-24-42(32-72)68-41)71-61(70-54)81-34-43-15-14-26-73(43)51(78)17-13-11-9-10-12-16-50(77)69-57(62(4,5)6)60(80)74-33-45(76)29-49(74)59(79)66-30-38-18-20-39(21-19-38)56-37(3)67-35-82-56/h18-22,25,27-28,35,41-43,45,49,57,68,75-76H,7-17,23-24,26,29-34H2,1-6H3,(H,66,79)(H,69,77)/b55-53+/t41?,42?,43-,45+,49-,57+/m0/s1
• InChIKey: AIVCNJZDLAAKHA-MJAUOHSFSA-N
• XLogP: 9.12
• TPSA: 214.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.43
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[9-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-9-oxononanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[9-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-9-oxononanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170278155) is (2S,4R)-1-[(2S)-2-[[9-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-9-oxononanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[9-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-9-oxononanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[9-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-9-oxononanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=N/C(=C(/F)c1nc(OC[C@@H]2CCCN2C(=O)CCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)nc(N2CC3CCC(C2)N3)c1C)c1cc(O)cc2ccc(F)c(CC)c12.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[9-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-9-oxononanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is AIVCNJZDLAAKHA-MJAUOHSFSA-N. The full InChI is InChI=1S/C62H78F2N10O7S/c1-8-46-48(63)25-22-40-27-44(75)28-47(52(40)46)55(65-7)53(64)54-36(2)58(72-31-41-23-24-42(32-72)68-41)71-61(70-54)81-34-43-15-14-26-73(43)51(78)17-13-11-9-10-12-16-50(77)69-57(62(4,5)6)60(80)74-33-45(76)29-49(74)59(79)66-30-38-18-20-39(21-19-38)56-37(3)67-35-82-56/h18-22,25,27-28,35,41-43,45,49,57,68,75-76H,7-17,23-24,26,29-34H2,1-6H3,(H,66,79)(H,69,77)/b55-53+/t41?,42?,43-,45+,49-,57+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[9-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-9-oxononanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[9-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-9-oxononanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1145.43 g/mol, XLogP of 9.12, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[9-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-9-oxononanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170278155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).