(2R)-1-[(2R)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid

C25H29N9O6 — CID 46933382

IUPAC(2R)-1-[(2R)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)N2CCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C25H29N9O6/c1-33(12-14-11-28-21-19(29-14)20(26)31-25(27)32-21)15-6-4-13(5-7-15)22(37)30-16(8-9-18(35)36)23(38)34-10-2-3-17(34)24(39)40/h4-7,11,16-17H,2-3,8-10,12H2,1H3,(H,30,37)(H,35,36)(H,39,40)(H4,26,27,28,31,32)/t16-,17-/m1/s1
InChIKeyKRUBMRPVVPVHKH-IAGOWNOFSA-N
MW551.56 g/mol
LogP0.26
Rot. Bonds10

About (2R)-1-[(2R)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2R)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 46933382) has the molecular formula C25H29N9O6 and a molecular weight of 551.56 g/mol. Its IUPAC name is (2R)-1-[(2R)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2R)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID46933382
Molecular FormulaC25H29N9O6
Molecular Weight551.56 g/mol
Exact Mass551.22
IUPAC Name(2R)-1-[(2R)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)N2CCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C25H29N9O6/c1-33(12-14-11-28-21-19(29-14)20(26)31-25(27)32-21)15-6-4-13(5-7-15)22(37)30-16(8-9-18(35)36)23(38)34-10-2-3-17(34)24(39)40/h4-7,11,16-17H,2-3,8-10,12H2,1H3,(H,30,37)(H,35,36)(H,39,40)(H4,26,27,28,31,32)/t16-,17-/m1/s1
InChIKeyKRUBMRPVVPVHKH-IAGOWNOFSA-N
XLogP0.26
TPSA230.85 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2R)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (CID 46933382) is (2R)-1-[(2R)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2R)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2R)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)N2CCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2R)-1-[(2R)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KRUBMRPVVPVHKH-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H29N9O6/c1-33(12-14-11-28-21-19(29-14)20(26)31-25(27)32-21)15-6-4-13(5-7-15)22(37)30-16(8-9-18(35)36)23(38)34-10-2-3-17(34)24(39)40/h4-7,11,16-17H,2-3,8-10,12H2,1H3,(H,30,37)(H,35,36)(H,39,40)(H4,26,27,28,31,32)/t16-,17-/m1/s1.
What are the key properties of (2R)-1-[(2R)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2R)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 551.56 g/mol, XLogP of 0.26, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 46933382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).