(2S)-2-[[5-[[2-(4-amino-2-imino-6-oxo-5H-pyrimidin-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid

C17H19N11O5 — CID 166594603

IUPAC(2S)-2-[[5-[[2-(4-amino-2-imino-6-oxo-5H-pyrimidin-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
SMILES[H]/N=C1\N=C(N)C(CC(=O)Nc2ccc(C(=O)N[C@@H](CCc3nn[nH]n3)C(=O)O)nc2)C(=O)N1
InChIInChI=1S/C17H19N11O5/c18-13-8(14(30)24-17(19)23-13)5-12(29)21-7-1-2-9(20-6-7)15(31)22-10(16(32)33)3-4-11-25-27-28-26-11/h1-2,6,8,10H,3-5H2,(H,21,29)(H,22,31)(H,32,33)(H,25,26,27,28)(H4,18,19,23,24,30)/t8?,10-/m0/s1
InChIKeyGVCQBOQMFARKBT-HTLJXXAVSA-N
MW457.41 g/mol
LogP-2.22
Rot. Bonds9

About (2S)-2-[[5-[[2-(4-amino-2-imino-6-oxo-5H-pyrimidin-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid

(2S)-2-[[5-[[2-(4-amino-2-imino-6-oxo-5H-pyrimidin-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid (PubChem CID 166594603) has the molecular formula C17H19N11O5 and a molecular weight of 457.41 g/mol. Its IUPAC name is (2S)-2-[[5-[[2-(4-amino-2-imino-6-oxo-5H-pyrimidin-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[2-(4-amino-2-imino-6-oxo-5H-pyrimidin-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
PubChem CID166594603
Molecular FormulaC17H19N11O5
Molecular Weight457.41 g/mol
Exact Mass457.16
IUPAC Name(2S)-2-[[5-[[2-(4-amino-2-imino-6-oxo-5H-pyrimidin-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
SMILES[H]/N=C1\N=C(N)C(CC(=O)Nc2ccc(C(=O)N[C@@H](CCc3nn[nH]n3)C(=O)O)nc2)C(=O)N1
InChIInChI=1S/C17H19N11O5/c18-13-8(14(30)24-17(19)23-13)5-12(29)21-7-1-2-9(20-6-7)15(31)22-10(16(32)33)3-4-11-25-27-28-26-11/h1-2,6,8,10H,3-5H2,(H,21,29)(H,22,31)(H,32,33)(H,25,26,27,28)(H4,18,19,23,24,30)/t8?,10-/m0/s1
InChIKeyGVCQBOQMFARKBT-HTLJXXAVSA-N
XLogP-2.22
TPSA254.18 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 5-2.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[2-(4-amino-2-imino-6-oxo-5H-pyrimidin-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid?
The IUPAC name of (2S)-2-[[5-[[2-(4-amino-2-imino-6-oxo-5H-pyrimidin-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid (CID 166594603) is (2S)-2-[[5-[[2-(4-amino-2-imino-6-oxo-5H-pyrimidin-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid.
What is the SMILES notation for (2S)-2-[[5-[[2-(4-amino-2-imino-6-oxo-5H-pyrimidin-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid?
The canonical SMILES for (2S)-2-[[5-[[2-(4-amino-2-imino-6-oxo-5H-pyrimidin-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid is [H]/N=C1\N=C(N)C(CC(=O)Nc2ccc(C(=O)N[C@@H](CCc3nn[nH]n3)C(=O)O)nc2)C(=O)N1.
What is the InChIKey of (2S)-2-[[5-[[2-(4-amino-2-imino-6-oxo-5H-pyrimidin-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid?
The InChIKey is GVCQBOQMFARKBT-HTLJXXAVSA-N. The full InChI is InChI=1S/C17H19N11O5/c18-13-8(14(30)24-17(19)23-13)5-12(29)21-7-1-2-9(20-6-7)15(31)22-10(16(32)33)3-4-11-25-27-28-26-11/h1-2,6,8,10H,3-5H2,(H,21,29)(H,22,31)(H,32,33)(H,25,26,27,28)(H4,18,19,23,24,30)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-[[5-[[2-(4-amino-2-imino-6-oxo-5H-pyrimidin-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid?
(2S)-2-[[5-[[2-(4-amino-2-imino-6-oxo-5H-pyrimidin-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid has a molecular weight of 457.41 g/mol, XLogP of -2.22, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[2-(4-amino-2-imino-6-oxo-5H-pyrimidin-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid is sourced from PubChem (CID 166594603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).