(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-2-methyl-5-oxopentanoic acid

C24H29N9O4 — CID 54068765

IUPAC(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-2-methyl-5-oxopentanoic acid
SMILESCN(C)C(=O)CC[C@](C)(NC(=O)c1ccc2c(c1)CCN2Cc1cnc2nc(N)nc(N)c2n1)C(=O)O
InChIInChI=1S/C24H29N9O4/c1-24(22(36)37,8-6-17(34)32(2)3)31-21(35)14-4-5-16-13(10-14)7-9-33(16)12-15-11-27-20-18(28-15)19(25)29-23(26)30-20/h4-5,10-11H,6-9,12H2,1-3H3,(H,31,35)(H,36,37)(H4,25,26,27,29,30)/t24-/m0/s1
InChIKeyMEXNFYSLGPFFJG-DEOSSOPVSA-N
MW507.56 g/mol
LogP0.59
Rot. Bonds8

About (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-2-methyl-5-oxopentanoic acid

(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-2-methyl-5-oxopentanoic acid (PubChem CID 54068765) has the molecular formula C24H29N9O4 and a molecular weight of 507.56 g/mol. Its IUPAC name is (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-2-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-2-methyl-5-oxopentanoic acid
PubChem CID54068765
Molecular FormulaC24H29N9O4
Molecular Weight507.56 g/mol
Exact Mass507.23
IUPAC Name(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-2-methyl-5-oxopentanoic acid
SMILESCN(C)C(=O)CC[C@](C)(NC(=O)c1ccc2c(c1)CCN2Cc1cnc2nc(N)nc(N)c2n1)C(=O)O
InChIInChI=1S/C24H29N9O4/c1-24(22(36)37,8-6-17(34)32(2)3)31-21(35)14-4-5-16-13(10-14)7-9-33(16)12-15-11-27-20-18(28-15)19(25)29-23(26)30-20/h4-5,10-11H,6-9,12H2,1-3H3,(H,31,35)(H,36,37)(H4,25,26,27,29,30)/t24-/m0/s1
InChIKeyMEXNFYSLGPFFJG-DEOSSOPVSA-N
XLogP0.59
TPSA193.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-2-methyl-5-oxopentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-2-methyl-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-2-methyl-5-oxopentanoic acid (CID 54068765) is (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-2-methyl-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-2-methyl-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-2-methyl-5-oxopentanoic acid is CN(C)C(=O)CC[C@](C)(NC(=O)c1ccc2c(c1)CCN2Cc1cnc2nc(N)nc(N)c2n1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-2-methyl-5-oxopentanoic acid?
The InChIKey is MEXNFYSLGPFFJG-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29N9O4/c1-24(22(36)37,8-6-17(34)32(2)3)31-21(35)14-4-5-16-13(10-14)7-9-33(16)12-15-11-27-20-18(28-15)19(25)29-23(26)30-20/h4-5,10-11H,6-9,12H2,1-3H3,(H,31,35)(H,36,37)(H4,25,26,27,29,30)/t24-/m0/s1.
What are the key properties of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-2-methyl-5-oxopentanoic acid?
(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-2-methyl-5-oxopentanoic acid has a molecular weight of 507.56 g/mol, XLogP of 0.59, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-2-methyl-5-oxopentanoic acid is sourced from PubChem (CID 54068765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).