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

C52H72FN9O7S2 — CID 91371853

IUPAC(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]decylsulfanyl]butanoic acid
SMILESC[C@@H]1C[C@H]2C3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCSCCCCCCCCCCSCC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIInChI=1S/C52H72FN9O7S2/c1-32-27-39-38-18-15-34-28-37(63)19-21-49(34,2)51(38,53)41(64)29-50(39,3)52(32,69)47(68)56-22-26-71-24-12-10-8-6-5-7-9-11-23-70-25-20-40(46(66)67)59-45(65)33-13-16-36(17-14-33)62(4)31-35-30-57-44-42(58-35)43(54)60-48(55)61-44/h13-17,19,21,30,32,38-41,64,69H,5-12,18,20,22-29,31H2,1-4H3,(H,56,68)(H,59,65)(H,66,67)(H4,54,55,57,60,61)/t32-,38?,39+,40+,41+,49+,50+,51+,52+/m1/s1
InChIKeyMGEULUBRQPZCAL-WSXMHMEVSA-N
MW1018.34 g/mol
LogP6.84
Rot. Bonds24

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

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]decylsulfanyl]butanoic acid (PubChem CID 91371853) has the molecular formula C52H72FN9O7S2 and a molecular weight of 1018.34 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]decylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]decylsulfanyl]butanoic acid
PubChem CID91371853
Molecular FormulaC52H72FN9O7S2
Molecular Weight1018.34 g/mol
Exact Mass1017.50
IUPAC Name(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]decylsulfanyl]butanoic acid
SMILESC[C@@H]1C[C@H]2C3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCSCCCCCCCCCCSCC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIInChI=1S/C52H72FN9O7S2/c1-32-27-39-38-18-15-34-28-37(63)19-21-49(34,2)51(38,53)41(64)29-50(39,3)52(32,69)47(68)56-22-26-71-24-12-10-8-6-5-7-9-11-23-70-25-20-40(46(66)67)59-45(65)33-13-16-36(17-14-33)62(4)31-35-30-57-44-42(58-35)43(54)60-48(55)61-44/h13-17,19,21,30,32,38-41,64,69H,5-12,18,20,22-29,31H2,1-4H3,(H,56,68)(H,59,65)(H,66,67)(H4,54,55,57,60,61)/t32-,38?,39+,40+,41+,49+,50+,51+,52+/m1/s1
InChIKeyMGEULUBRQPZCAL-WSXMHMEVSA-N
XLogP6.84
TPSA259.87 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001018.34
LogP ≤ 56.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]decylsulfanyl]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-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]decylsulfanyl]butanoic acid?
The IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]decylsulfanyl]butanoic acid (CID 91371853) is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]decylsulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]decylsulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]decylsulfanyl]butanoic acid is C[C@@H]1C[C@H]2C3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCSCCCCCCCCCCSCC[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-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]decylsulfanyl]butanoic acid?
The InChIKey is MGEULUBRQPZCAL-WSXMHMEVSA-N. The full InChI is InChI=1S/C52H72FN9O7S2/c1-32-27-39-38-18-15-34-28-37(63)19-21-49(34,2)51(38,53)41(64)29-50(39,3)52(32,69)47(68)56-22-26-71-24-12-10-8-6-5-7-9-11-23-70-25-20-40(46(66)67)59-45(65)33-13-16-36(17-14-33)62(4)31-35-30-57-44-42(58-35)43(54)60-48(55)61-44/h13-17,19,21,30,32,38-41,64,69H,5-12,18,20,22-29,31H2,1-4H3,(H,56,68)(H,59,65)(H,66,67)(H4,54,55,57,60,61)/t32-,38?,39+,40+,41+,49+,50+,51+,52+/m1/s1.
What are the key properties of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]decylsulfanyl]butanoic acid?
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]decylsulfanyl]butanoic acid has a molecular weight of 1018.34 g/mol, XLogP of 6.84, 24 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-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]decylsulfanyl]butanoic acid is sourced from PubChem (CID 91371853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).