(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid

C23H26N8O5 — CID 10625012

IUPAC(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid
SMILESCc1cc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)cc2c1N(Cc1cnc3nc(N)nc(N)c3n1)CC2
InChIInChI=1S/C23H26N8O5/c1-11-7-13(21(34)28-15(22(35)36)3-2-4-16(32)33)8-12-5-6-31(18(11)12)10-14-9-26-20-17(27-14)19(24)29-23(25)30-20/h7-9,15H,2-6,10H2,1H3,(H,28,34)(H,32,33)(H,35,36)(H4,24,25,26,29,30)/t15-/m0/s1
InChIKeyDXVQBMHADMFNII-HNNXBMFYSA-N
MW494.51 g/mol
LogP0.89
Rot. Bonds9

About (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid

(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid (PubChem CID 10625012) has the molecular formula C23H26N8O5 and a molecular weight of 494.51 g/mol. Its IUPAC name is (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid
PubChem CID10625012
Molecular FormulaC23H26N8O5
Molecular Weight494.51 g/mol
Exact Mass494.20
IUPAC Name(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid
SMILESCc1cc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)cc2c1N(Cc1cnc3nc(N)nc(N)c3n1)CC2
InChIInChI=1S/C23H26N8O5/c1-11-7-13(21(34)28-15(22(35)36)3-2-4-16(32)33)8-12-5-6-31(18(11)12)10-14-9-26-20-17(27-14)19(24)29-23(25)30-20/h7-9,15H,2-6,10H2,1H3,(H,28,34)(H,32,33)(H,35,36)(H4,24,25,26,29,30)/t15-/m0/s1
InChIKeyDXVQBMHADMFNII-HNNXBMFYSA-N
XLogP0.89
TPSA210.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid with MolForge

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Related Compounds

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CID 169371
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CID 4112
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CID 2154
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CID 6917908
CID 6917908
CID 130731
CID 130731
CID 72440
CID 72440
CID 165528
CID 165528
CID 100516
CID 100516
CID 94528
CID 94528
CID 24906324
CID 24906324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid?
The IUPAC name of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid (CID 10625012) is (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid.
What is the SMILES notation for (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid?
The canonical SMILES for (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid is Cc1cc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)cc2c1N(Cc1cnc3nc(N)nc(N)c3n1)CC2.
What is the InChIKey of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid?
The InChIKey is DXVQBMHADMFNII-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N8O5/c1-11-7-13(21(34)28-15(22(35)36)3-2-4-16(32)33)8-12-5-6-31(18(11)12)10-14-9-26-20-17(27-14)19(24)29-23(25)30-20/h7-9,15H,2-6,10H2,1H3,(H,28,34)(H,32,33)(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]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid?
(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid has a molecular weight of 494.51 g/mol, XLogP of 0.89, 9 rotatable bonds, 5 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]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid is sourced from PubChem (CID 10625012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).