(2S,4R)-1-[(2R)-2-[3-[3-[1-[2-[[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]oxy]ethyl]piperidin-4-yl]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

C60H69N11O6S — CID 169000144

About (2S,4R)-1-[(2R)-2-[3-[3-[1-[2-[[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]oxy]ethyl]piperidin-4-yl]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-[2-[[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]oxy]ethyl]piperidin-4-yl]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 169000144) has the molecular formula C60H69N11O6S and a molecular weight of 1072.35 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[3-[1-[2-[[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]oxy]ethyl]piperidin-4-yl]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-[2-[[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]oxy]ethyl]piperidin-4-yl]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: 169000144
• Molecular Formula: C60H69N11O6S
• Molecular Weight: 1072.35 g/mol
• Exact Mass: 1071.52
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[3-[1-[2-[[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]oxy]ethyl]piperidin-4-yl]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(C4CCN(CCOc5nc(N6CC7CCC(C6)N7)c6cnc7c(c6n5)C(C)c5cccc6cc(O)cc-7c56)CC4)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C60H69N11O6S/c1-32(2)51(59(75)71-30-44(73)23-48(71)58(74)63-34(4)36-9-11-38(12-10-36)56-35(5)62-31-78-56)49-24-50(67-77-49)69-26-40(27-69)37-15-17-68(18-16-37)19-20-76-60-65-55-47(57(66-60)70-28-41-13-14-42(29-70)64-41)25-61-54-46-22-43(72)21-39-7-6-8-45(53(39)46)33(3)52(54)55/h6-12,21-22,24-25,31-34,37,40-42,44,48,51,64,72-73H,13-20,23,26-30H2,1-5H3,(H,63,74)/t33?,34-,41?,42?,44+,48-,51+/m0/s1
• InChIKey: VPONBVFCXMRKHN-PZRRFQPJSA-N
• XLogP: 8.18
• TPSA: 198.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.35
LogP ≤ 5	8.18
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-[2-[[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]oxy]ethyl]piperidin-4-yl]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-[2-[[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]oxy]ethyl]piperidin-4-yl]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 169000144) is (2S,4R)-1-[(2R)-2-[3-[3-[1-[2-[[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]oxy]ethyl]piperidin-4-yl]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-[2-[[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]oxy]ethyl]piperidin-4-yl]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-[2-[[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]oxy]ethyl]piperidin-4-yl]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(C4CCN(CCOc5nc(N6CC7CCC(C6)N7)c6cnc7c(c6n5)C(C)c5cccc6cc(O)cc-7c56)CC4)C3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[3-[1-[2-[[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]oxy]ethyl]piperidin-4-yl]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 VPONBVFCXMRKHN-PZRRFQPJSA-N. The full InChI is InChI=1S/C60H69N11O6S/c1-32(2)51(59(75)71-30-44(73)23-48(71)58(74)63-34(4)36-9-11-38(12-10-36)56-35(5)62-31-78-56)49-24-50(67-77-49)69-26-40(27-69)37-15-17-68(18-16-37)19-20-76-60-65-55-47(57(66-60)70-28-41-13-14-42(29-70)64-41)25-61-54-46-22-43(72)21-39-7-6-8-45(53(39)46)33(3)52(54)55/h6-12,21-22,24-25,31-34,37,40-42,44,48,51,64,72-73H,13-20,23,26-30H2,1-5H3,(H,63,74)/t33?,34-,41?,42?,44+,48-,51+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[3-[1-[2-[[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]oxy]ethyl]piperidin-4-yl]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-[2-[[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]oxy]ethyl]piperidin-4-yl]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 1072.35 g/mol, XLogP of 8.18, 14 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-[2-[[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]oxy]ethyl]piperidin-4-yl]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 169000144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).