(2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide

C58H67F2N9O6 — CID 166535905

IUPAC(2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4cccc(F)c34)c(F)c2n1)C(C)(C)C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C58H67F2N9O6/c1-34(35-18-20-37(21-19-35)36-12-6-5-7-13-36)62-55(73)47-28-43(71)32-69(47)56(74)53(58(2,3)4)64-48(72)17-8-9-24-67-25-11-15-41(67)33-75-57-65-52-45(54(66-57)68-30-39-22-23-40(31-68)63-39)29-61-51(50(52)60)44-27-42(70)26-38-14-10-16-46(59)49(38)44/h5-7,10,12-14,16,18-21,26-27,29,34,39-41,43,47,53,63,70-71H,8-9,11,15,17,22-25,28,30-33H2,1-4H3,(H,62,73)(H,64,72)/t34-,39?,40?,41-,43+,47-,53+/m0/s1
InChIKeyCPDCPMHYYIMUBR-CZWYKBEISA-N
MW1024.23 g/mol
LogP7.82
Rot. Bonds16

About (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 166535905) has the molecular formula C58H67F2N9O6 and a molecular weight of 1024.23 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID166535905
Molecular FormulaC58H67F2N9O6
Molecular Weight1024.23 g/mol
Exact Mass1023.52
IUPAC Name(2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4cccc(F)c34)c(F)c2n1)C(C)(C)C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C58H67F2N9O6/c1-34(35-18-20-37(21-19-35)36-12-6-5-7-13-36)62-55(73)47-28-43(71)32-69(47)56(74)53(58(2,3)4)64-48(72)17-8-9-24-67-25-11-15-41(67)33-75-57-65-52-45(54(66-57)68-30-39-22-23-40(31-68)63-39)29-61-51(50(52)60)44-27-42(70)26-38-14-10-16-46(59)49(38)44/h5-7,10,12-14,16,18-21,26-27,29,34,39-41,43,47,53,63,70-71H,8-9,11,15,17,22-25,28,30-33H2,1-4H3,(H,62,73)(H,64,72)/t34-,39?,40?,41-,43+,47-,53+/m0/s1
InChIKeyCPDCPMHYYIMUBR-CZWYKBEISA-N
XLogP7.82
TPSA185.38 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.23
LogP ≤ 57.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 166535905) is (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4cccc(F)c34)c(F)c2n1)C(C)(C)C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is CPDCPMHYYIMUBR-CZWYKBEISA-N. The full InChI is InChI=1S/C58H67F2N9O6/c1-34(35-18-20-37(21-19-35)36-12-6-5-7-13-36)62-55(73)47-28-43(71)32-69(47)56(74)53(58(2,3)4)64-48(72)17-8-9-24-67-25-11-15-41(67)33-75-57-65-52-45(54(66-57)68-30-39-22-23-40(31-68)63-39)29-61-51(50(52)60)44-27-42(70)26-38-14-10-16-46(59)49(38)44/h5-7,10,12-14,16,18-21,26-27,29,34,39-41,43,47,53,63,70-71H,8-9,11,15,17,22-25,28,30-33H2,1-4H3,(H,62,73)(H,64,72)/t34-,39?,40?,41-,43+,47-,53+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1024.23 g/mol, XLogP of 7.82, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166535905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).