(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]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid

C50H60FN9O7S2 — CID 58741079

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]ethylsulfanylmethyl]phenyl]methylsulfanyl]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)NCCSCc1cccc(CSCC[C@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)c1
InChIInChI=1S/C50H60FN9O7S2/c1-28-20-37-36-13-10-32-22-35(61)14-16-47(32,2)49(36,51)39(62)23-48(37,3)50(28,67)45(66)54-17-19-69-27-30-7-5-6-29(21-30)26-68-18-15-38(44(64)65)57-43(63)31-8-11-34(12-9-31)60(4)25-33-24-55-42-40(56-33)41(52)58-46(53)59-42/h5-9,11-12,14,16,21-22,24,28,36-39,62,67H,10,13,15,17-20,23,25-27H2,1-4H3,(H,54,66)(H,57,63)(H,64,65)(H4,52,53,55,58,59)/t28-,36?,37+,38+,39+,47+,48+,49+,50+/m1/s1
InChIKeyNIIQXMLFUPSXIK-QUUQSSQHSA-N
MW982.22 g/mol
LogP5.42
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]ethylsulfanylmethyl]phenyl]methylsulfanyl]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]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid (PubChem CID 58741079) has the molecular formula C50H60FN9O7S2 and a molecular weight of 982.22 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]ethylsulfanylmethyl]phenyl]methylsulfanyl]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]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid
PubChem CID58741079
Molecular FormulaC50H60FN9O7S2
Molecular Weight982.22 g/mol
Exact Mass981.40
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]ethylsulfanylmethyl]phenyl]methylsulfanyl]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)NCCSCc1cccc(CSCC[C@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)c1
InChIInChI=1S/C50H60FN9O7S2/c1-28-20-37-36-13-10-32-22-35(61)14-16-47(32,2)49(36,51)39(62)23-48(37,3)50(28,67)45(66)54-17-19-69-27-30-7-5-6-29(21-30)26-68-18-15-38(44(64)65)57-43(63)31-8-11-34(12-9-31)60(4)25-33-24-55-42-40(56-33)41(52)58-46(53)59-42/h5-9,11-12,14,16,21-22,24,28,36-39,62,67H,10,13,15,17-20,23,25-27H2,1-4H3,(H,54,66)(H,57,63)(H,64,65)(H4,52,53,55,58,59)/t28-,36?,37+,38+,39+,47+,48+,49+,50+/m1/s1
InChIKeyNIIQXMLFUPSXIK-QUUQSSQHSA-N
XLogP5.42
TPSA259.87 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500982.22
LogP ≤ 55.42
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]ethylsulfanylmethyl]phenyl]methylsulfanyl]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]ethylsulfanylmethyl]phenyl]methylsulfanyl]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]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid (CID 58741079) 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]ethylsulfanylmethyl]phenyl]methylsulfanyl]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]ethylsulfanylmethyl]phenyl]methylsulfanyl]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]ethylsulfanylmethyl]phenyl]methylsulfanyl]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)NCCSCc1cccc(CSCC[C@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)c1.
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]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid?
The InChIKey is NIIQXMLFUPSXIK-QUUQSSQHSA-N. The full InChI is InChI=1S/C50H60FN9O7S2/c1-28-20-37-36-13-10-32-22-35(61)14-16-47(32,2)49(36,51)39(62)23-48(37,3)50(28,67)45(66)54-17-19-69-27-30-7-5-6-29(21-30)26-68-18-15-38(44(64)65)57-43(63)31-8-11-34(12-9-31)60(4)25-33-24-55-42-40(56-33)41(52)58-46(53)59-42/h5-9,11-12,14,16,21-22,24,28,36-39,62,67H,10,13,15,17-20,23,25-27H2,1-4H3,(H,54,66)(H,57,63)(H,64,65)(H4,52,53,55,58,59)/t28-,36?,37+,38+,39+,47+,48+,49+,50+/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]ethylsulfanylmethyl]phenyl]methylsulfanyl]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]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid has a molecular weight of 982.22 g/mol, XLogP of 5.42, 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]ethylsulfanylmethyl]phenyl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 58741079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).