(2S,4R)-1-[(2S)-2-[[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H77N11O8S — CID 167256682

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]acetyl]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-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167256682) has the molecular formula C59H77N11O8S and a molecular weight of 1100.40 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]acetyl]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-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167256682
• Molecular Formula: C59H77N11O8S
• Molecular Weight: 1100.40 g/mol
• Exact Mass: 1099.57
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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](NC(=O)COCCOCCO[C@@H]2C[C@@H](COc3nc4c(c(N5CCN(C)[C@@H](CC#N)C5)n3)CCN(c3cccc5ccccc35)C4)N(C)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C59H77N11O8S/c1-38(40-15-17-42(18-16-40)53-39(2)61-37-79-53)62-56(73)51-30-45(71)32-70(51)57(74)54(59(3,4)5)64-52(72)36-76-26-25-75-27-28-77-46-29-44(67(7)33-46)35-78-58-63-49-34-68(50-14-10-12-41-11-8-9-13-47(41)50)22-20-48(49)55(65-58)69-24-23-66(6)43(31-69)19-21-60/h8-18,37-38,43-46,51,54,71H,19-20,22-36H2,1-7H3,(H,62,73)(H,64,72)/t38-,43-,44-,45+,46+,51-,54+/m0/s1
• InChIKey: CXEJXDQFFFGAHS-VRQNKXDJSA-N
• XLogP: 5.53
• TPSA: 211.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.40
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]acetyl]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-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167256682) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]acetyl]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-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]acetyl]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-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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](NC(=O)COCCOCCO[C@@H]2C[C@@H](COc3nc4c(c(N5CCN(C)[C@@H](CC#N)C5)n3)CCN(c3cccc5ccccc35)C4)N(C)C2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]acetyl]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 CXEJXDQFFFGAHS-VRQNKXDJSA-N. The full InChI is InChI=1S/C59H77N11O8S/c1-38(40-15-17-42(18-16-40)53-39(2)61-37-79-53)62-56(73)51-30-45(71)32-70(51)57(74)54(59(3,4)5)64-52(72)36-76-26-25-75-27-28-77-46-29-44(67(7)33-46)35-78-58-63-49-34-68(50-14-10-12-41-11-8-9-13-47(41)50)22-20-48(49)55(65-58)69-24-23-66(6)43(31-69)19-21-60/h8-18,37-38,43-46,51,54,71H,19-20,22-36H2,1-7H3,(H,62,73)(H,64,72)/t38-,43-,44-,45+,46+,51-,54+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]acetyl]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-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]acetyl]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 1100.40 g/mol, XLogP of 5.53, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]acetyl]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 167256682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).