tert-butyl 2-[[(2S)-1-[[4-[[(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]oxymethyl]phenyl]methyl]pyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C59H76N14O8 — CID 134340374

About tert-butyl 2-[[(2S)-1-[[4-[[(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]oxymethyl]phenyl]methyl]pyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-[[(2S)-1-[[4-[[(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]oxymethyl]phenyl]methyl]pyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 134340374) has the molecular formula C59H76N14O8 and a molecular weight of 1109.35 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-1-[[4-[[(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]oxymethyl]phenyl]methyl]pyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2S)-1-[[4-[[(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]oxymethyl]phenyl]methyl]pyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 134340374
• Molecular Formula: C59H76N14O8
• Molecular Weight: 1109.35 g/mol
• Exact Mass: 1108.60
• IUPAC Name: tert-butyl 2-[[(2S)-1-[[4-[[(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]oxymethyl]phenyl]methyl]pyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccc(CN5CCC[C@H]5COc5nc6c(c(N7CCN(C(=O)OCc8ccccc8)[C@@H](CC#N)C7)n5)CCN(C(=O)OC(C)(C)C)C6)cc4)[C@@H](CC#N)C3)n1)CCNC2
• InChI: InChI=1S/C59H76N14O8/c1-59(2,3)81-56(74)71-27-21-49-51(36-71)64-55(66-53(49)70-29-31-72(45(35-70)19-23-61)57(75)79-37-42-10-6-5-7-11-42)78-40-47-13-9-26-68(47)33-41-14-16-43(17-15-41)38-80-58(76)73-30-28-69(34-44(73)18-22-60)52-48-20-24-62-32-50(48)63-54(65-52)77-39-46-12-8-25-67(46)4/h5-7,10-11,14-17,44-47,62H,8-9,12-13,18-21,24-40H2,1-4H3/t44-,45-,46-,47-/m0/s1
• InChIKey: BOIPKFMZTCUDJE-GBGBWPTHSA-N
• XLogP: 6.20
• TPSA: 231.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.35
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-1-[[4-[[(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]oxymethyl]phenyl]methyl]pyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl 2-[[(2S)-1-[[4-[[(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]oxymethyl]phenyl]methyl]pyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 134340374) is tert-butyl 2-[[(2S)-1-[[4-[[(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]oxymethyl]phenyl]methyl]pyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[[(2S)-1-[[4-[[(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]oxymethyl]phenyl]methyl]pyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl 2-[[(2S)-1-[[4-[[(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]oxymethyl]phenyl]methyl]pyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccc(CN5CCC[C@H]5COc5nc6c(c(N7CCN(C(=O)OCc8ccccc8)[C@@H](CC#N)C7)n5)CCN(C(=O)OC(C)(C)C)C6)cc4)[C@@H](CC#N)C3)n1)CCNC2.

What is the InChIKey of tert-butyl 2-[[(2S)-1-[[4-[[(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]oxymethyl]phenyl]methyl]pyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is BOIPKFMZTCUDJE-GBGBWPTHSA-N. The full InChI is InChI=1S/C59H76N14O8/c1-59(2,3)81-56(74)71-27-21-49-51(36-71)64-55(66-53(49)70-29-31-72(45(35-70)19-23-61)57(75)79-37-42-10-6-5-7-11-42)78-40-47-13-9-26-68(47)33-41-14-16-43(17-15-41)38-80-58(76)73-30-28-69(34-44(73)18-22-60)52-48-20-24-62-32-50(48)63-54(65-52)77-39-46-12-8-25-67(46)4/h5-7,10-11,14-17,44-47,62H,8-9,12-13,18-21,24-40H2,1-4H3/t44-,45-,46-,47-/m0/s1.

What are the key properties of tert-butyl 2-[[(2S)-1-[[4-[[(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]oxymethyl]phenyl]methyl]pyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl 2-[[(2S)-1-[[4-[[(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]oxymethyl]phenyl]methyl]pyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 1109.35 g/mol, XLogP of 6.20, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2S)-1-[[4-[[(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]oxymethyl]phenyl]methyl]pyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 134340374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).