tert-butyl 3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C62H81ClN10O8S — CID 174218571

About tert-butyl 3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 174218571) has the molecular formula C62H81ClN10O8S and a molecular weight of 1161.91 g/mol. Its IUPAC name is tert-butyl 3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 174218571
• Molecular Formula: C62H81ClN10O8S
• Molecular Weight: 1161.91 g/mol
• Exact Mass: 1160.56
• IUPAC Name: tert-butyl 3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCCCN2CCC[C@H]2COc2nc3c(c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)n2)CCN(c2cccc4cccc(Cl)c24)C3)C(C)(C)C)cc1
• InChI: InChI=1S/C62H81ClN10O8S/c1-38(40-18-20-42(21-19-40)54-39(2)64-37-82-54)65-57(76)51-31-46(74)34-72(51)58(77)55(61(3,4)5)67-52(75)25-30-79-29-12-27-69-26-11-15-45(69)36-80-59-66-49-35-70(50-17-10-14-41-13-9-16-48(63)53(41)50)28-24-47(49)56(68-59)71-32-43-22-23-44(33-71)73(43)60(78)81-62(6,7)8/h9-10,13-14,16-21,37-38,43-46,51,55,74H,11-12,15,22-36H2,1-8H3,(H,65,76)(H,67,75)/t38?,43?,44?,45-,46+,51-,55?/m0/s1
• InChIKey: GTYYGWVKJLAZGL-HEDCAGNRSA-N
• XLogP: 8.88
• TPSA: 195.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.91
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 174218571) is tert-butyl 3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCCCN2CCC[C@H]2COc2nc3c(c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)n2)CCN(c2cccc4cccc(Cl)c24)C3)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl 3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is GTYYGWVKJLAZGL-HEDCAGNRSA-N. The full InChI is InChI=1S/C62H81ClN10O8S/c1-38(40-18-20-42(21-19-40)54-39(2)64-37-82-54)65-57(76)51-31-46(74)34-72(51)58(77)55(61(3,4)5)67-52(75)25-30-79-29-12-27-69-26-11-15-45(69)36-80-59-66-49-35-70(50-17-10-14-41-13-9-16-48(63)53(41)50)28-24-47(49)56(68-59)71-32-43-22-23-44(33-71)73(43)60(78)81-62(6,7)8/h9-10,13-14,16-21,37-38,43-46,51,55,74H,11-12,15,22-36H2,1-8H3,(H,65,76)(H,67,75)/t38?,43?,44?,45-,46+,51-,55?/m0/s1.

What are the key properties of tert-butyl 3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1161.91 g/mol, XLogP of 8.88, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 174218571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).