dipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate

C25H30ClFN8O5 — CID 11801307

IUPACdipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate
SMILESCC(C)OC(=O)[C@H](F)C[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)c(Cl)c1)C(=O)OC(C)C
InChIInChI=1S/C25H30ClFN8O5/c1-11(2)39-23(37)16(27)8-18(24(38)40-12(3)4)33-22(36)13-5-6-17(15(26)7-13)30-9-14-10-31-21-19(32-14)20(28)34-25(29)35-21/h5-7,10-12,16,18,30H,8-9H2,1-4H3,(H,33,36)(H4,28,29,31,34,35)/t16-,18+/m1/s1
InChIKeyVSIKXTBHQFOPFH-AEFFLSMTSA-N
MW577.02 g/mol
LogP2.58
Rot. Bonds11

About dipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate

dipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate (PubChem CID 11801307) has the molecular formula C25H30ClFN8O5 and a molecular weight of 577.02 g/mol. Its IUPAC name is dipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate.

Molecular Properties

Compound Namedipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate
PubChem CID11801307
Molecular FormulaC25H30ClFN8O5
Molecular Weight577.02 g/mol
Exact Mass576.20
IUPAC Namedipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate
SMILESCC(C)OC(=O)[C@H](F)C[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)c(Cl)c1)C(=O)OC(C)C
InChIInChI=1S/C25H30ClFN8O5/c1-11(2)39-23(37)16(27)8-18(24(38)40-12(3)4)33-22(36)13-5-6-17(15(26)7-13)30-9-14-10-31-21-19(32-14)20(28)34-25(29)35-21/h5-7,10-12,16,18,30H,8-9H2,1-4H3,(H,33,36)(H4,28,29,31,34,35)/t16-,18+/m1/s1
InChIKeyVSIKXTBHQFOPFH-AEFFLSMTSA-N
XLogP2.58
TPSA197.33 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.02
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze dipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate with MolForge

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Related Compounds

dipropan-2-yl (2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-(trifluoromethyl)benzoyl]amino]-4-fluoropentanedioate
CID 10770045
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
3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid
CID 10022649
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762804
(2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid
CID 10766811
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoic acid
CID 166938167
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161
sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate
CID 138400864
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 167023354
sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 74089514

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate?
The IUPAC name of dipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate (CID 11801307) is dipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate.
What is the SMILES notation for dipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate?
The canonical SMILES for dipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate is CC(C)OC(=O)[C@H](F)C[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)c(Cl)c1)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate?
The InChIKey is VSIKXTBHQFOPFH-AEFFLSMTSA-N. The full InChI is InChI=1S/C25H30ClFN8O5/c1-11(2)39-23(37)16(27)8-18(24(38)40-12(3)4)33-22(36)13-5-6-17(15(26)7-13)30-9-14-10-31-21-19(32-14)20(28)34-25(29)35-21/h5-7,10-12,16,18,30H,8-9H2,1-4H3,(H,33,36)(H4,28,29,31,34,35)/t16-,18+/m1/s1.
What are the key properties of dipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate?
dipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate has a molecular weight of 577.02 g/mol, XLogP of 2.58, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate is sourced from PubChem (CID 11801307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).