tert-butyl N-[3-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate

C71H96ClF2N11O12S — CID 175886719

About tert-butyl N-[3-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate

tert-butyl N-[3-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate (PubChem CID 175886719) has the molecular formula C71H96ClF2N11O12S and a molecular weight of 1401.13 g/mol. Its IUPAC name is tert-butyl N-[3-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
• PubChem CID: 175886719
• Molecular Formula: C71H96ClF2N11O12S
• Molecular Weight: 1401.13 g/mol
• Exact Mass: 1399.66
• IUPAC Name: tert-butyl N-[3-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
• SMILES: CN(CCOCCOCCOCCOCCOCCOCCOCCOCCCN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCNC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C71H96ClF2N11O12S/c1-70(2,3)97-68(86)77-26-11-24-71(54-15-6-5-7-16-54)85(80-66(98-71)59-49-55(73)20-21-61(59)74)69(87)81(4)32-34-89-36-38-91-40-42-93-44-46-95-48-47-94-45-43-92-41-39-90-37-35-88-33-12-29-82-28-10-17-57(82)52-96-67-78-62-51-83(63-19-9-14-53-13-8-18-60(72)64(53)63)30-23-58(62)65(79-67)84-31-27-76-56(50-84)22-25-75/h5-9,13-16,18-21,49,56-57,76H,10-12,17,22-24,26-48,50-52H2,1-4H3,(H,77,86)/t56-,57-,71-/m0/s1
• InChIKey: VUDLIKXQTDGLHH-WCAVGWKQSA-N
• XLogP: 9.80
• TPSA: 228.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.13
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate (CID 175886719) is tert-butyl N-[3-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate is CN(CCOCCOCCOCCOCCOCCOCCOCCOCCCN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCNC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[3-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?

The InChIKey is VUDLIKXQTDGLHH-WCAVGWKQSA-N. The full InChI is InChI=1S/C71H96ClF2N11O12S/c1-70(2,3)97-68(86)77-26-11-24-71(54-15-6-5-7-16-54)85(80-66(98-71)59-49-55(73)20-21-61(59)74)69(87)81(4)32-34-89-36-38-91-40-42-93-44-46-95-48-47-94-45-43-92-41-39-90-37-35-88-33-12-29-82-28-10-17-57(82)52-96-67-78-62-51-83(63-19-9-14-53-13-8-18-60(72)64(53)63)30-23-58(62)65(79-67)84-31-27-76-56(50-84)22-25-75/h5-9,13-16,18-21,49,56-57,76H,10-12,17,22-24,26-48,50-52H2,1-4H3,(H,77,86)/t56-,57-,71-/m0/s1.

What are the key properties of tert-butyl N-[3-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?

tert-butyl N-[3-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate has a molecular weight of 1401.13 g/mol, XLogP of 9.80, 40 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate is sourced from PubChem (CID 175886719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).