dimethyl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate

C21H25FN8O5S — CID 10673539

IUPACdimethyl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate
SMILESCOC(=O)[C@H](C[C@H](F)C(=O)OC)NC(=O)c1cc(C)c(N(C)Cc2cnc3nc(N)nc(N)c3n2)s1
InChIInChI=1S/C21H25FN8O5S/c1-9-5-13(17(31)27-12(20(33)35-4)6-11(22)19(32)34-3)36-18(9)30(2)8-10-7-25-16-14(26-10)15(23)28-21(24)29-16/h5,7,11-12H,6,8H2,1-4H3,(H,27,31)(H4,23,24,25,28,29)/t11-,12-/m0/s1
InChIKeyKHUVDTCHUPIDDW-RYUDHWBXSA-N
MW520.55 g/mol
LogP0.76
Rot. Bonds9

About dimethyl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate

dimethyl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate (PubChem CID 10673539) has the molecular formula C21H25FN8O5S and a molecular weight of 520.55 g/mol. Its IUPAC name is dimethyl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate.

Molecular Properties

Compound Namedimethyl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate
PubChem CID10673539
Molecular FormulaC21H25FN8O5S
Molecular Weight520.55 g/mol
Exact Mass520.17
IUPAC Namedimethyl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate
SMILESCOC(=O)[C@H](C[C@H](F)C(=O)OC)NC(=O)c1cc(C)c(N(C)Cc2cnc3nc(N)nc(N)c3n2)s1
InChIInChI=1S/C21H25FN8O5S/c1-9-5-13(17(31)27-12(20(33)35-4)6-11(22)19(32)34-3)36-18(9)30(2)8-10-7-25-16-14(26-10)15(23)28-21(24)29-16/h5,7,11-12H,6,8H2,1-4H3,(H,27,31)(H4,23,24,25,28,29)/t11-,12-/m0/s1
InChIKeyKHUVDTCHUPIDDW-RYUDHWBXSA-N
XLogP0.76
TPSA188.54 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze dimethyl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipropan-2-yl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate
CID 10650831
dipropan-2-yl (2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate
CID 10840917
(2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioic acid
CID 10505285
(2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid
CID 10766811
methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 11798788
2-amino-4-fluoropentanedioic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 87132085
dipropan-2-yl (2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-(trifluoromethyl)benzoyl]amino]-4-fluoropentanedioate
CID 10770045
(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 10713
dipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate
CID 11801307
diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate
CID 90675124
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123
(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic acid
CID 170255875

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate?
The IUPAC name of dimethyl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate (CID 10673539) is dimethyl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate.
What is the SMILES notation for dimethyl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate?
The canonical SMILES for dimethyl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate is COC(=O)[C@H](C[C@H](F)C(=O)OC)NC(=O)c1cc(C)c(N(C)Cc2cnc3nc(N)nc(N)c3n2)s1.
What is the InChIKey of dimethyl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate?
The InChIKey is KHUVDTCHUPIDDW-RYUDHWBXSA-N. The full InChI is InChI=1S/C21H25FN8O5S/c1-9-5-13(17(31)27-12(20(33)35-4)6-11(22)19(32)34-3)36-18(9)30(2)8-10-7-25-16-14(26-10)15(23)28-21(24)29-16/h5,7,11-12H,6,8H2,1-4H3,(H,27,31)(H4,23,24,25,28,29)/t11-,12-/m0/s1.
What are the key properties of dimethyl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate?
dimethyl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate has a molecular weight of 520.55 g/mol, XLogP of 0.76, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate is sourced from PubChem (CID 10673539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).