(2S,4R,5R,7R,9S,10R,11S)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carboxamide

C45H58FN9O5 — CID 89241927

IUPAC(2S,4R,5R,7R,9S,10R,11S)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carboxamide
SMILESC[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]23O[C@]13C(=O)NCCCCCCCCCCNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C45H58FN9O5/c1-27-22-34-33-17-14-29-23-32(56)18-19-42(29,2)44(33,46)35(57)24-43(34)45(27,60-43)40(59)50-21-11-9-7-5-4-6-8-10-20-49-39(58)28-12-15-31(16-13-28)55(3)26-30-25-51-38-36(52-30)37(47)53-41(48)54-38/h12-13,15-16,18-19,23,25,27,33-35,57H,4-11,14,17,20-22,24,26H2,1-3H3,(H,49,58)(H,50,59)(H4,47,48,51,53,54)/t27-,33?,34+,35+,42+,43-,44+,45+/m1/s1
InChIKeySECTVISKTJVFEK-LJHODZASSA-N
MW824.01 g/mol
LogP5.31
Rot. Bonds16

About (2S,4R,5R,7R,9S,10R,11S)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carboxamide

(2S,4R,5R,7R,9S,10R,11S)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carboxamide (PubChem CID 89241927) has the molecular formula C45H58FN9O5 and a molecular weight of 824.01 g/mol. Its IUPAC name is (2S,4R,5R,7R,9S,10R,11S)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carboxamide.

Molecular Properties

Compound Name(2S,4R,5R,7R,9S,10R,11S)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carboxamide
PubChem CID89241927
Molecular FormulaC45H58FN9O5
Molecular Weight824.01 g/mol
Exact Mass823.45
IUPAC Name(2S,4R,5R,7R,9S,10R,11S)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carboxamide
SMILESC[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]23O[C@]13C(=O)NCCCCCCCCCCNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C45H58FN9O5/c1-27-22-34-33-17-14-29-23-32(56)18-19-42(29,2)44(33,46)35(57)24-43(34)45(27,60-43)40(59)50-21-11-9-7-5-4-6-8-10-20-49-39(58)28-12-15-31(16-13-28)55(3)26-30-25-51-38-36(52-30)37(47)53-41(48)54-38/h12-13,15-16,18-19,23,25,27,33-35,57H,4-11,14,17,20-22,24,26H2,1-3H3,(H,49,58)(H,50,59)(H4,47,48,51,53,54)/t27-,33?,34+,35+,42+,43-,44+,45+/m1/s1
InChIKeySECTVISKTJVFEK-LJHODZASSA-N
XLogP5.31
TPSA214.87 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.01
LogP ≤ 55.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,4R,5R,7R,9S,10R,11S)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R,7R,9S,10R,11S)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carboxamide?
The IUPAC name of (2S,4R,5R,7R,9S,10R,11S)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carboxamide (CID 89241927) is (2S,4R,5R,7R,9S,10R,11S)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carboxamide.
What is the SMILES notation for (2S,4R,5R,7R,9S,10R,11S)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carboxamide?
The canonical SMILES for (2S,4R,5R,7R,9S,10R,11S)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carboxamide is C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]23O[C@]13C(=O)NCCCCCCCCCCNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1.
What is the InChIKey of (2S,4R,5R,7R,9S,10R,11S)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carboxamide?
The InChIKey is SECTVISKTJVFEK-LJHODZASSA-N. The full InChI is InChI=1S/C45H58FN9O5/c1-27-22-34-33-17-14-29-23-32(56)18-19-42(29,2)44(33,46)35(57)24-43(34)45(27,60-43)40(59)50-21-11-9-7-5-4-6-8-10-20-49-39(58)28-12-15-31(16-13-28)55(3)26-30-25-51-38-36(52-30)37(47)53-41(48)54-38/h12-13,15-16,18-19,23,25,27,33-35,57H,4-11,14,17,20-22,24,26H2,1-3H3,(H,49,58)(H,50,59)(H4,47,48,51,53,54)/t27-,33?,34+,35+,42+,43-,44+,45+/m1/s1.
What are the key properties of (2S,4R,5R,7R,9S,10R,11S)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carboxamide?
(2S,4R,5R,7R,9S,10R,11S)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carboxamide has a molecular weight of 824.01 g/mol, XLogP of 5.31, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R,7R,9S,10R,11S)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-10-fluoro-9-hydroxy-4,11-dimethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-diene-5-carboxamide is sourced from PubChem (CID 89241927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).