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

C23H27N9O4 — CID 10719959

IUPAC(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-5-oxopentanoic acid
SMILESCN(C)C(=O)CC[C@H](NC(=O)c1ccc2c(c1)CCN2Cc1cnc2nc(N)nc(N)c2n1)C(=O)O
InChIInChI=1S/C23H27N9O4/c1-31(2)17(33)6-4-15(22(35)36)28-21(34)13-3-5-16-12(9-13)7-8-32(16)11-14-10-26-20-18(27-14)19(24)29-23(25)30-20/h3,5,9-10,15H,4,6-8,11H2,1-2H3,(H,28,34)(H,35,36)(H4,24,25,26,29,30)/t15-/m0/s1
InChIKeyXJIZIUKKAZGZJM-HNNXBMFYSA-N
MW493.53 g/mol
LogP0.20
Rot. Bonds8

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

(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-5-oxopentanoic acid (PubChem CID 10719959) has the molecular formula C23H27N9O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-5-oxopentanoic acid
PubChem CID10719959
Molecular FormulaC23H27N9O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Name(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-5-oxopentanoic acid
SMILESCN(C)C(=O)CC[C@H](NC(=O)c1ccc2c(c1)CCN2Cc1cnc2nc(N)nc(N)c2n1)C(=O)O
InChIInChI=1S/C23H27N9O4/c1-31(2)17(33)6-4-15(22(35)36)28-21(34)13-3-5-16-12(9-13)7-8-32(16)11-14-10-26-20-18(27-14)19(24)29-23(25)30-20/h3,5,9-10,15H,4,6-8,11H2,1-2H3,(H,28,34)(H,35,36)(H4,24,25,26,29,30)/t15-/m0/s1
InChIKeyXJIZIUKKAZGZJM-HNNXBMFYSA-N
XLogP0.20
TPSA193.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 11329481
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CID 4112
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CID 2154
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CID 6917908
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CID 130731
CID 130731
CID 72440
CID 72440
CID 165528
CID 165528
CID 10713
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CID 100516
CID 100516

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)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-5-oxopentanoic acid (CID 10719959) is (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-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)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-5-oxopentanoic acid is CN(C)C(=O)CC[C@H](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)-5-oxopentanoic acid?
The InChIKey is XJIZIUKKAZGZJM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27N9O4/c1-31(2)17(33)6-4-15(22(35)36)28-21(34)13-3-5-16-12(9-13)7-8-32(16)11-14-10-26-20-18(27-14)19(24)29-23(25)30-20/h3,5,9-10,15H,4,6-8,11H2,1-2H3,(H,28,34)(H,35,36)(H4,24,25,26,29,30)/t15-/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)-5-oxopentanoic acid?
(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-5-(dimethylamino)-5-oxopentanoic acid has a molecular weight of 493.53 g/mol, XLogP of 0.20, 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)-5-oxopentanoic acid is sourced from PubChem (CID 10719959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).