(2S)-1-[(2R)-2-[3-[2-[4-[(1S)-8-(2-methoxyphenyl)-3-methyl-4,6,7,11,14-pentazatetracyclo[9.4.0.01,3.05,10]pentadeca-5,7,9-trien-14-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxopyrrolidine-2-carboxamide

C50H60N10O6S — CID 177324415

About (2S)-1-[(2R)-2-[3-[2-[4-[(1S)-8-(2-methoxyphenyl)-3-methyl-4,6,7,11,14-pentazatetracyclo[9.4.0.01,3.05,10]pentadeca-5,7,9-trien-14-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxopyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-[3-[2-[4-[(1S)-8-(2-methoxyphenyl)-3-methyl-4,6,7,11,14-pentazatetracyclo[9.4.0.01,3.05,10]pentadeca-5,7,9-trien-14-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxopyrrolidine-2-carboxamide (PubChem CID 177324415) has the molecular formula C50H60N10O6S and a molecular weight of 929.16 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[3-[2-[4-[(1S)-8-(2-methoxyphenyl)-3-methyl-4,6,7,11,14-pentazatetracyclo[9.4.0.01,3.05,10]pentadeca-5,7,9-trien-14-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-[3-[2-[4-[(1S)-8-(2-methoxyphenyl)-3-methyl-4,6,7,11,14-pentazatetracyclo[9.4.0.01,3.05,10]pentadeca-5,7,9-trien-14-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxopyrrolidine-2-carboxamide
• PubChem CID: 177324415
• Molecular Formula: C50H60N10O6S
• Molecular Weight: 929.16 g/mol
• Exact Mass: 928.44
• IUPAC Name: (2S)-1-[(2R)-2-[3-[2-[4-[(1S)-8-(2-methoxyphenyl)-3-methyl-4,6,7,11,14-pentazatetracyclo[9.4.0.01,3.05,10]pentadeca-5,7,9-trien-14-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxopyrrolidine-2-carboxamide
• SMILES: COc1ccccc1-c1cc2c(nn1)NC1(C)C[C@]13CN(C1CCN(CCOc4cc([C@H](C(=O)N5CC(=O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)C)on4)CC1)CCN23
• InChI: InChI=1S/C50H60N10O6S/c1-30(2)44(48(63)59-26-36(61)23-40(59)47(62)52-31(3)33-11-13-34(14-12-33)45-32(4)51-29-67-45)42-25-43(56-66-42)65-22-21-57-17-15-35(16-18-57)58-19-20-60-39-24-38(37-9-7-8-10-41(37)64-6)54-55-46(39)53-49(5)27-50(49,60)28-58/h7-14,24-25,29-31,35,40,44H,15-23,26-28H2,1-6H3,(H,52,62)(H,53,55)/t31-,40-,44+,49?,50-/m0/s1
• InChIKey: SYVSXTPTBWQVOB-XIRFOJMUSA-N
• XLogP: 6.35
• TPSA: 171.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.16
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[3-[2-[4-[(1S)-8-(2-methoxyphenyl)-3-methyl-4,6,7,11,14-pentazatetracyclo[9.4.0.01,3.05,10]pentadeca-5,7,9-trien-14-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-2-[3-[2-[4-[(1S)-8-(2-methoxyphenyl)-3-methyl-4,6,7,11,14-pentazatetracyclo[9.4.0.01,3.05,10]pentadeca-5,7,9-trien-14-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxopyrrolidine-2-carboxamide (CID 177324415) is (2S)-1-[(2R)-2-[3-[2-[4-[(1S)-8-(2-methoxyphenyl)-3-methyl-4,6,7,11,14-pentazatetracyclo[9.4.0.01,3.05,10]pentadeca-5,7,9-trien-14-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-2-[3-[2-[4-[(1S)-8-(2-methoxyphenyl)-3-methyl-4,6,7,11,14-pentazatetracyclo[9.4.0.01,3.05,10]pentadeca-5,7,9-trien-14-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-2-[3-[2-[4-[(1S)-8-(2-methoxyphenyl)-3-methyl-4,6,7,11,14-pentazatetracyclo[9.4.0.01,3.05,10]pentadeca-5,7,9-trien-14-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxopyrrolidine-2-carboxamide is COc1ccccc1-c1cc2c(nn1)NC1(C)C[C@]13CN(C1CCN(CCOc4cc([C@H](C(=O)N5CC(=O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)C)on4)CC1)CCN23.

What is the InChIKey of (2S)-1-[(2R)-2-[3-[2-[4-[(1S)-8-(2-methoxyphenyl)-3-methyl-4,6,7,11,14-pentazatetracyclo[9.4.0.01,3.05,10]pentadeca-5,7,9-trien-14-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxopyrrolidine-2-carboxamide?

The InChIKey is SYVSXTPTBWQVOB-XIRFOJMUSA-N. The full InChI is InChI=1S/C50H60N10O6S/c1-30(2)44(48(63)59-26-36(61)23-40(59)47(62)52-31(3)33-11-13-34(14-12-33)45-32(4)51-29-67-45)42-25-43(56-66-42)65-22-21-57-17-15-35(16-18-57)58-19-20-60-39-24-38(37-9-7-8-10-41(37)64-6)54-55-46(39)53-49(5)27-50(49,60)28-58/h7-14,24-25,29-31,35,40,44H,15-23,26-28H2,1-6H3,(H,52,62)(H,53,55)/t31-,40-,44+,49?,50-/m0/s1.

What are the key properties of (2S)-1-[(2R)-2-[3-[2-[4-[(1S)-8-(2-methoxyphenyl)-3-methyl-4,6,7,11,14-pentazatetracyclo[9.4.0.01,3.05,10]pentadeca-5,7,9-trien-14-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxopyrrolidine-2-carboxamide?

(2S)-1-[(2R)-2-[3-[2-[4-[(1S)-8-(2-methoxyphenyl)-3-methyl-4,6,7,11,14-pentazatetracyclo[9.4.0.01,3.05,10]pentadeca-5,7,9-trien-14-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxopyrrolidine-2-carboxamide has a molecular weight of 929.16 g/mol, XLogP of 6.35, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-[3-[2-[4-[(1S)-8-(2-methoxyphenyl)-3-methyl-4,6,7,11,14-pentazatetracyclo[9.4.0.01,3.05,10]pentadeca-5,7,9-trien-14-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 177324415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).