(2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C52H57ClN10O7S2 — CID 126620148

About (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 126620148) has the molecular formula C52H57ClN10O7S2 and a molecular weight of 1033.68 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 126620148
• Molecular Formula: C52H57ClN10O7S2
• Molecular Weight: 1033.68 g/mol
• Exact Mass: 1032.35
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COc2ccc(OC3CC(NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)C3)nc2)C(C)(C)C)cc1
• InChI: InChI=1S/C52H57ClN10O7S2/c1-27-29(3)72-51-44(27)45(32-12-14-34(53)15-13-32)58-39(48-61-60-30(4)63(48)51)21-41(65)57-35-18-38(19-35)70-43-17-16-37(23-54-43)69-25-42(66)59-47(52(5,6)7)50(68)62-24-36(64)20-40(62)49(67)55-22-31-8-10-33(11-9-31)46-28(2)56-26-71-46/h8-17,23,26,35-36,38-40,47,64H,18-22,24-25H2,1-7H3,(H,55,67)(H,57,65)(H,59,66)/t35?,36-,38?,39+,40+,47-/m1/s1
• InChIKey: DWTMJLGKGRZRQG-YFVDBOHOSA-N
• XLogP: 6.93
• TPSA: 215.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.68
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 126620148) is (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COc2ccc(OC3CC(NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)C3)nc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is DWTMJLGKGRZRQG-YFVDBOHOSA-N. The full InChI is InChI=1S/C52H57ClN10O7S2/c1-27-29(3)72-51-44(27)45(32-12-14-34(53)15-13-32)58-39(48-61-60-30(4)63(48)51)21-41(65)57-35-18-38(19-35)70-43-17-16-37(23-54-43)69-25-42(66)59-47(52(5,6)7)50(68)62-24-36(64)20-40(62)49(67)55-22-31-8-10-33(11-9-31)46-28(2)56-26-71-46/h8-17,23,26,35-36,38-40,47,64H,18-22,24-25H2,1-7H3,(H,55,67)(H,57,65)(H,59,66)/t35?,36-,38?,39+,40+,47-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1033.68 g/mol, XLogP of 6.93, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126620148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).