(2S)-1-[(2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C64H75N11O5S — CID 176688975

About (2S)-1-[(2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176688975) has the molecular formula C64H75N11O5S and a molecular weight of 1110.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176688975
• Molecular Formula: C64H75N11O5S
• Molecular Weight: 1110.44 g/mol
• Exact Mass: 1109.57
• IUPAC Name: (2S)-1-[(2S)-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]-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]2CCCN2C(=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/C64H75N11O5S/c1-36(2)54(62(78)75-21-7-10-51(75)61(77)67-38(4)42-11-13-43(14-12-42)59-39(5)66-35-81-59)52-27-53(71-80-52)73-29-41(30-73)24-40-17-22-72(23-18-40)33-64(19-20-64)34-79-63-69-58-50(60(70-63)74-31-45-15-16-46(32-74)68-45)28-65-57-49-26-47(76)25-44-8-6-9-48(56(44)49)37(3)55(57)58/h6,8-9,11-14,25-28,35-38,40-41,45-46,51,54,68,76H,7,10,15-24,29-34H2,1-5H3,(H,67,77)/t37?,38-,45?,46?,51-,54-/m0/s1
• InChIKey: GELSTIWSVMNOHF-OATLZGLISA-N
• XLogP: 10.38
• TPSA: 178.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.44
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176688975) is (2S)-1-[(2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-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]-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]2CCCN2C(=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)-1-[(2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is GELSTIWSVMNOHF-OATLZGLISA-N. The full InChI is InChI=1S/C64H75N11O5S/c1-36(2)54(62(78)75-21-7-10-51(75)61(77)67-38(4)42-11-13-43(14-12-42)59-39(5)66-35-81-59)52-27-53(71-80-52)73-29-41(30-73)24-40-17-22-72(23-18-40)33-64(19-20-64)34-79-63-69-58-50(60(70-63)74-31-45-15-16-46(32-74)68-45)28-65-57-49-26-47(76)25-44-8-6-9-48(56(44)49)37(3)55(57)58/h6,8-9,11-14,25-28,35-38,40-41,45-46,51,54,68,76H,7,10,15-24,29-34H2,1-5H3,(H,67,77)/t37?,38-,45?,46?,51-,54-/m0/s1.

What are the key properties of (2S)-1-[(2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1110.44 g/mol, XLogP of 10.38, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176688975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).