3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]benzoic acid

C27H27N9O6 — CID 14801660

IUPAC3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]benzoic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)Nc2cccc(C(=O)O)c2)C(=O)O)cc1
InChIInChI=1S/C27H27N9O6/c1-36(13-17-12-30-23-21(32-17)22(28)34-27(29)35-23)18-7-5-14(6-8-18)24(38)33-19(26(41)42)9-10-20(37)31-16-4-2-3-15(11-16)25(39)40/h2-8,11-12,19H,9-10,13H2,1H3,(H,31,37)(H,33,38)(H,39,40)(H,41,42)(H4,28,29,30,34,35)
InChIKeyYXJBUSWCYDFRGO-UHFFFAOYSA-N
MW573.57 g/mol
LogP1.52
Rot. Bonds11

About 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]benzoic acid

3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]benzoic acid (PubChem CID 14801660) has the molecular formula C27H27N9O6 and a molecular weight of 573.57 g/mol. Its IUPAC name is 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]benzoic acid
PubChem CID14801660
Molecular FormulaC27H27N9O6
Molecular Weight573.57 g/mol
Exact Mass573.21
IUPAC Name3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]benzoic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)Nc2cccc(C(=O)O)c2)C(=O)O)cc1
InChIInChI=1S/C27H27N9O6/c1-36(13-17-12-30-23-21(32-17)22(28)34-27(29)35-23)18-7-5-14(6-8-18)24(38)33-19(26(41)42)9-10-20(37)31-16-4-2-3-15(11-16)25(39)40/h2-8,11-12,19H,9-10,13H2,1H3,(H,31,37)(H,33,38)(H,39,40)(H,41,42)(H4,28,29,30,34,35)
InChIKeyYXJBUSWCYDFRGO-UHFFFAOYSA-N
XLogP1.52
TPSA239.64 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 51.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]benzoic acid?
The IUPAC name of 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]benzoic acid (CID 14801660) is 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]benzoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)Nc2cccc(C(=O)O)c2)C(=O)O)cc1.
What is the InChIKey of 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]benzoic acid?
The InChIKey is YXJBUSWCYDFRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O6/c1-36(13-17-12-30-23-21(32-17)22(28)34-27(29)35-23)18-7-5-14(6-8-18)24(38)33-19(26(41)42)9-10-20(37)31-16-4-2-3-15(11-16)25(39)40/h2-8,11-12,19H,9-10,13H2,1H3,(H,31,37)(H,33,38)(H,39,40)(H,41,42)(H4,28,29,30,34,35).
What are the key properties of 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]benzoic acid?
3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]benzoic acid has a molecular weight of 573.57 g/mol, XLogP of 1.52, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]benzoic acid is sourced from PubChem (CID 14801660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).