(2S,4R)-1-[(2S)-2-[[2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H72F2N10O8S — CID 170699734

About (2S,4R)-1-[(2S)-2-[[2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170699734) has the molecular formula C60H72F2N10O8S and a molecular weight of 1131.36 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170699734
• Molecular Formula: C60H72F2N10O8S
• Molecular Weight: 1131.36 g/mol
• Exact Mass: 1130.52
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6COCC(C5)N6)nc(OCC5(CN6CCC(OCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)c7ccc(-c8scnc8C)cc7)C(C)(C)C)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C60H72F2N10O8S/c1-7-43-46(61)13-12-37-20-40(73)21-44(49(37)43)51-50(62)52-45(23-63-51)55(71-24-38-27-78-28-39(25-71)66-38)69-58(68-52)80-31-60(16-17-60)30-70-18-14-42(15-19-70)79-29-48(75)67-54(59(4,5)6)57(77)72-26-41(74)22-47(72)56(76)65-33(2)35-8-10-36(11-9-35)53-34(3)64-32-81-53/h8-13,20-21,23,32-33,38-39,41-42,47,54,66,73-74H,7,14-19,22,24-31H2,1-6H3,(H,65,76)(H,67,75)/t33-,38?,39?,41+,47-,54+/m0/s1
• InChIKey: MVUOVQPSTRXSSG-AKLWIUQHSA-N
• XLogP: 7.01
• TPSA: 216.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.36
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170699734) is (2S,4R)-1-[(2S)-2-[[2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6COCC(C5)N6)nc(OCC5(CN6CCC(OCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)c7ccc(-c8scnc8C)cc7)C(C)(C)C)CC6)CC5)nc4c3F)c12.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is MVUOVQPSTRXSSG-AKLWIUQHSA-N. The full InChI is InChI=1S/C60H72F2N10O8S/c1-7-43-46(61)13-12-37-20-40(73)21-44(49(37)43)51-50(62)52-45(23-63-51)55(71-24-38-27-78-28-39(25-71)66-38)69-58(68-52)80-31-60(16-17-60)30-70-18-14-42(15-19-70)79-29-48(75)67-54(59(4,5)6)57(77)72-26-41(74)22-47(72)56(76)65-33(2)35-8-10-36(11-9-35)53-34(3)64-32-81-53/h8-13,20-21,23,32-33,38-39,41-42,47,54,66,73-74H,7,14-19,22,24-31H2,1-6H3,(H,65,76)(H,67,75)/t33-,38?,39?,41+,47-,54+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1131.36 g/mol, XLogP of 7.01, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170699734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).