2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoic acid

C21H21N7O7 — CID 156581100

IUPAC2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoic acid
SMILESCn1c(=O)c2nc(C(=O)N[C@@H](CCC(N)=O)C(=O)Nc3ccccc3C(=O)O)cnc2n(C)c1=O
InChIInChI=1S/C21H21N7O7/c1-27-16-15(19(32)28(2)21(27)35)24-13(9-23-16)18(31)26-12(7-8-14(22)29)17(30)25-11-6-4-3-5-10(11)20(33)34/h3-6,9,12H,7-8H2,1-2H3,(H2,22,29)(H,25,30)(H,26,31)(H,33,34)/t12-/m0/s1
InChIKeyHRKLNLPJFUJOCY-LBPRGKRZSA-N
MW483.44 g/mol
LogP-1.27
Rot. Bonds8

About 2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoic acid

2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoic acid (PubChem CID 156581100) has the molecular formula C21H21N7O7 and a molecular weight of 483.44 g/mol. Its IUPAC name is 2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoic acid
PubChem CID156581100
Molecular FormulaC21H21N7O7
Molecular Weight483.44 g/mol
Exact Mass483.15
IUPAC Name2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoic acid
SMILESCn1c(=O)c2nc(C(=O)N[C@@H](CCC(N)=O)C(=O)Nc3ccccc3C(=O)O)cnc2n(C)c1=O
InChIInChI=1S/C21H21N7O7/c1-27-16-15(19(32)28(2)21(27)35)24-13(9-23-16)18(31)26-12(7-8-14(22)29)17(30)25-11-6-4-3-5-10(11)20(33)34/h3-6,9,12H,7-8H2,1-2H3,(H2,22,29)(H,25,30)(H,26,31)(H,33,34)/t12-/m0/s1
InChIKeyHRKLNLPJFUJOCY-LBPRGKRZSA-N
XLogP-1.27
TPSA208.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoic acid?
The IUPAC name of 2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoic acid (CID 156581100) is 2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoic acid is Cn1c(=O)c2nc(C(=O)N[C@@H](CCC(N)=O)C(=O)Nc3ccccc3C(=O)O)cnc2n(C)c1=O.
What is the InChIKey of 2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoic acid?
The InChIKey is HRKLNLPJFUJOCY-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21N7O7/c1-27-16-15(19(32)28(2)21(27)35)24-13(9-23-16)18(31)26-12(7-8-14(22)29)17(30)25-11-6-4-3-5-10(11)20(33)34/h3-6,9,12H,7-8H2,1-2H3,(H2,22,29)(H,25,30)(H,26,31)(H,33,34)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoic acid?
2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoic acid has a molecular weight of 483.44 g/mol, XLogP of -1.27, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoic acid is sourced from PubChem (CID 156581100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).