(2S,4R)-1-[(2R)-2-[3-[3-[[1-[[1-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C64H75N11O6S — CID 176688971

About (2S,4R)-1-[(2R)-2-[3-[3-[[1-[[1-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[3-[[1-[[1-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176688971) has the molecular formula C64H75N11O6S and a molecular weight of 1126.44 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[3-[[1-[[1-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[3-[[1-[[1-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176688971
• Molecular Formula: C64H75N11O6S
• Molecular Weight: 1126.44 g/mol
• Exact Mass: 1125.56
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[3-[[1-[[1-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CC(CC4CCN(CC5(COc6nc(N7CC8CCC(C7)N8)c7cnc8c(c7n6)C(C)c6cccc7cc(O)cc-8c67)CC5)CC4)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C64H75N11O6S/c1-35(2)54(62(79)75-31-47(77)24-51(75)61(78)67-37(4)41-9-11-42(12-10-41)59-38(5)66-34-82-59)52-25-53(71-81-52)73-27-40(28-73)21-39-15-19-72(20-16-39)32-64(17-18-64)33-80-63-69-58-50(60(70-63)74-29-44-13-14-45(30-74)68-44)26-65-57-49-23-46(76)22-43-7-6-8-48(56(43)49)36(3)55(57)58/h6-12,22-23,25-26,34-37,39-40,44-45,47,51,54,68,76-77H,13-21,24,27-33H2,1-5H3,(H,67,78)/t36?,37-,44?,45?,47+,51-,54+/m0/s1
• InChIKey: XWPPOJPRGGDWTJ-CPVVUHMDSA-N
• XLogP: 9.35
• TPSA: 198.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.44
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[3-[[1-[[1-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[3-[[1-[[1-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176688971) is (2S,4R)-1-[(2R)-2-[3-[3-[[1-[[1-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[3-[[1-[[1-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[3-[[1-[[1-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CC(CC4CCN(CC5(COc6nc(N7CC8CCC(C7)N8)c7cnc8c(c7n6)C(C)c6cccc7cc(O)cc-8c67)CC5)CC4)C3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[3-[[1-[[1-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is XWPPOJPRGGDWTJ-CPVVUHMDSA-N. The full InChI is InChI=1S/C64H75N11O6S/c1-35(2)54(62(79)75-31-47(77)24-51(75)61(78)67-37(4)41-9-11-42(12-10-41)59-38(5)66-34-82-59)52-25-53(71-81-52)73-27-40(28-73)21-39-15-19-72(20-16-39)32-64(17-18-64)33-80-63-69-58-50(60(70-63)74-29-44-13-14-45(30-74)68-44)26-65-57-49-23-46(76)22-43-7-6-8-48(56(43)49)36(3)55(57)58/h6-12,22-23,25-26,34-37,39-40,44-45,47,51,54,68,76-77H,13-21,24,27-33H2,1-5H3,(H,67,78)/t36?,37-,44?,45?,47+,51-,54+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[3-[[1-[[1-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[3-[3-[[1-[[1-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1126.44 g/mol, XLogP of 9.35, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[3-[[1-[[1-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176688971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).