(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]propylsulfanyl]butanoic acid

C45H58FN9O7S2 — CID 10123831

IUPAC(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]propylsulfanyl]butanoic acid
SMILESC[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCSCCCSCC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIInChI=1S/C45H58FN9O7S2/c1-25-20-32-31-11-8-27-21-30(56)12-14-42(27,2)44(31,46)34(57)22-43(32,3)45(25,62)40(61)49-15-19-64-17-5-16-63-18-13-33(39(59)60)52-38(58)26-6-9-29(10-7-26)55(4)24-28-23-50-37-35(51-28)36(47)53-41(48)54-37/h6-7,9-10,12,14,21,23,25,31-34,57,62H,5,8,11,13,15-20,22,24H2,1-4H3,(H,49,61)(H,52,58)(H,59,60)(H4,47,48,50,53,54)/t25-,31?,32+,33+,34+,42+,43+,44+,45+/m1/s1
InChIKeyGXNFAFGNYBNCCE-HJOWBEQESA-N
MW920.15 g/mol
LogP4.11
Rot. Bonds17

About (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]propylsulfanyl]butanoic acid

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]propylsulfanyl]butanoic acid (PubChem CID 10123831) has the molecular formula C45H58FN9O7S2 and a molecular weight of 920.15 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]propylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]propylsulfanyl]butanoic acid
PubChem CID10123831
Molecular FormulaC45H58FN9O7S2
Molecular Weight920.15 g/mol
Exact Mass919.39
IUPAC Name(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]propylsulfanyl]butanoic acid
SMILESC[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCSCCCSCC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIInChI=1S/C45H58FN9O7S2/c1-25-20-32-31-11-8-27-21-30(56)12-14-42(27,2)44(31,46)34(57)22-43(32,3)45(25,62)40(61)49-15-19-64-17-5-16-63-18-13-33(39(59)60)52-38(58)26-6-9-29(10-7-26)55(4)24-28-23-50-37-35(51-28)36(47)53-41(48)54-37/h6-7,9-10,12,14,21,23,25,31-34,57,62H,5,8,11,13,15-20,22,24H2,1-4H3,(H,49,61)(H,52,58)(H,59,60)(H4,47,48,50,53,54)/t25-,31?,32+,33+,34+,42+,43+,44+,45+/m1/s1
InChIKeyGXNFAFGNYBNCCE-HJOWBEQESA-N
XLogP4.11
TPSA259.87 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.15
LogP ≤ 54.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]propylsulfanyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]propylsulfanyl]butanoic acid?
The IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]propylsulfanyl]butanoic acid (CID 10123831) is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]propylsulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]propylsulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]propylsulfanyl]butanoic acid is C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCSCCCSCC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]propylsulfanyl]butanoic acid?
The InChIKey is GXNFAFGNYBNCCE-HJOWBEQESA-N. The full InChI is InChI=1S/C45H58FN9O7S2/c1-25-20-32-31-11-8-27-21-30(56)12-14-42(27,2)44(31,46)34(57)22-43(32,3)45(25,62)40(61)49-15-19-64-17-5-16-63-18-13-33(39(59)60)52-38(58)26-6-9-29(10-7-26)55(4)24-28-23-50-37-35(51-28)36(47)53-41(48)54-37/h6-7,9-10,12,14,21,23,25,31-34,57,62H,5,8,11,13,15-20,22,24H2,1-4H3,(H,49,61)(H,52,58)(H,59,60)(H4,47,48,50,53,54)/t25-,31?,32+,33+,34+,42+,43+,44+,45+/m1/s1.
What are the key properties of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]propylsulfanyl]butanoic acid?
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]propylsulfanyl]butanoic acid has a molecular weight of 920.15 g/mol, XLogP of 4.11, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]propylsulfanyl]butanoic acid is sourced from PubChem (CID 10123831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).