(2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid

C17H19N11O5 — CID 172639014

IUPAC(2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
SMILESNc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCc3nn[nH]n3)C(=O)O)cc2)c(=O)[nH]1
InChIInChI=1S/C17H19N11O5/c18-12-11(14(30)24-16(19)23-12)22-17(33)20-8-3-1-7(2-4-8)13(29)21-9(15(31)32)5-6-10-25-27-28-26-10/h1-4,9H,5-6H2,(H,21,29)(H,31,32)(H2,20,22,33)(H,25,26,27,28)(H5,18,19,23,24,30)/t9-/m0/s1
InChIKeyDYAJTEFYYZBPLF-VIFPVBQESA-N
MW457.41 g/mol
LogP-1.09
Rot. Bonds8

About (2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid

(2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid (PubChem CID 172639014) has the molecular formula C17H19N11O5 and a molecular weight of 457.41 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
PubChem CID172639014
Molecular FormulaC17H19N11O5
Molecular Weight457.41 g/mol
Exact Mass457.16
IUPAC Name(2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
SMILESNc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCc3nn[nH]n3)C(=O)O)cc2)c(=O)[nH]1
InChIInChI=1S/C17H19N11O5/c18-12-11(14(30)24-16(19)23-12)22-17(33)20-8-3-1-7(2-4-8)13(29)21-9(15(31)32)5-6-10-25-27-28-26-10/h1-4,9H,5-6H2,(H,21,29)(H,31,32)(H2,20,22,33)(H,25,26,27,28)(H5,18,19,23,24,30)/t9-/m0/s1
InChIKeyDYAJTEFYYZBPLF-VIFPVBQESA-N
XLogP-1.09
TPSA259.78 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 5-1.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid with MolForge

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Related Compounds

2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid
CID 166627631
4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid
CID 146197186
2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid
CID 135473866
2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-3-(2H-tetrazol-5-yl)propanoic acid
CID 135848323
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
(2S)-2-[[4-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-hydroxybutyl]benzoyl]amino]pentanedioic acid
CID 135924167
(2S)-2-[[4-[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135460994
(2S)-2-[[4-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]benzoyl]amino]pentanedioic acid
CID 135493624
(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 136702970
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 135932484
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid
CID 135794245

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid?
The IUPAC name of (2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid (CID 172639014) is (2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid is Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCc3nn[nH]n3)C(=O)O)cc2)c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid?
The InChIKey is DYAJTEFYYZBPLF-VIFPVBQESA-N. The full InChI is InChI=1S/C17H19N11O5/c18-12-11(14(30)24-16(19)23-12)22-17(33)20-8-3-1-7(2-4-8)13(29)21-9(15(31)32)5-6-10-25-27-28-26-10/h1-4,9H,5-6H2,(H,21,29)(H,31,32)(H2,20,22,33)(H,25,26,27,28)(H5,18,19,23,24,30)/t9-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid?
(2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid has a molecular weight of 457.41 g/mol, XLogP of -1.09, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid is sourced from PubChem (CID 172639014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).