(4R)-2-diazo-3-oxo-4-[(2R,3R)-4-oxo-3-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]azetidin-2-yl]pentanoic acid

C13H16N8O5 — CID 175279315

IUPAC(4R)-2-diazo-3-oxo-4-[(2R,3R)-4-oxo-3-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]azetidin-2-yl]pentanoic acid
SMILESC[C@@H](NC(=O)Cn1cnnn1)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)C(=[N+]=[N-])C(=O)O
InChIInChI=1S/C13H16N8O5/c1-5(11(23)10(18-14)13(25)26)9-8(12(24)17-9)6(2)16-7(22)3-21-4-15-19-20-21/h4-6,8-9H,3H2,1-2H3,(H,16,22)(H,17,24)(H,25,26)/t5-,6-,8-,9-/m1/s1
InChIKeyPGUKNFPYGKZZAG-SQEXRHODSA-N
MW364.32 g/mol
LogP-2.75
Rot. Bonds8

About (4R)-2-diazo-3-oxo-4-[(2R,3R)-4-oxo-3-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]azetidin-2-yl]pentanoic acid

(4R)-2-diazo-3-oxo-4-[(2R,3R)-4-oxo-3-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]azetidin-2-yl]pentanoic acid (PubChem CID 175279315) has the molecular formula C13H16N8O5 and a molecular weight of 364.32 g/mol. Its IUPAC name is (4R)-2-diazo-3-oxo-4-[(2R,3R)-4-oxo-3-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]azetidin-2-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-2-diazo-3-oxo-4-[(2R,3R)-4-oxo-3-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]azetidin-2-yl]pentanoic acid
PubChem CID175279315
Molecular FormulaC13H16N8O5
Molecular Weight364.32 g/mol
Exact Mass364.12
IUPAC Name(4R)-2-diazo-3-oxo-4-[(2R,3R)-4-oxo-3-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]azetidin-2-yl]pentanoic acid
SMILESC[C@@H](NC(=O)Cn1cnnn1)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)C(=[N+]=[N-])C(=O)O
InChIInChI=1S/C13H16N8O5/c1-5(11(23)10(18-14)13(25)26)9-8(12(24)17-9)6(2)16-7(22)3-21-4-15-19-20-21/h4-6,8-9H,3H2,1-2H3,(H,16,22)(H,17,24)(H,25,26)/t5-,6-,8-,9-/m1/s1
InChIKeyPGUKNFPYGKZZAG-SQEXRHODSA-N
XLogP-2.75
TPSA192.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 5-2.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-diazo-3-oxo-4-[(2R,3R)-4-oxo-3-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]azetidin-2-yl]pentanoic acid?
The IUPAC name of (4R)-2-diazo-3-oxo-4-[(2R,3R)-4-oxo-3-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]azetidin-2-yl]pentanoic acid (CID 175279315) is (4R)-2-diazo-3-oxo-4-[(2R,3R)-4-oxo-3-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]azetidin-2-yl]pentanoic acid.
What is the SMILES notation for (4R)-2-diazo-3-oxo-4-[(2R,3R)-4-oxo-3-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]azetidin-2-yl]pentanoic acid?
The canonical SMILES for (4R)-2-diazo-3-oxo-4-[(2R,3R)-4-oxo-3-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]azetidin-2-yl]pentanoic acid is C[C@@H](NC(=O)Cn1cnnn1)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)C(=[N+]=[N-])C(=O)O.
What is the InChIKey of (4R)-2-diazo-3-oxo-4-[(2R,3R)-4-oxo-3-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]azetidin-2-yl]pentanoic acid?
The InChIKey is PGUKNFPYGKZZAG-SQEXRHODSA-N. The full InChI is InChI=1S/C13H16N8O5/c1-5(11(23)10(18-14)13(25)26)9-8(12(24)17-9)6(2)16-7(22)3-21-4-15-19-20-21/h4-6,8-9H,3H2,1-2H3,(H,16,22)(H,17,24)(H,25,26)/t5-,6-,8-,9-/m1/s1.
What are the key properties of (4R)-2-diazo-3-oxo-4-[(2R,3R)-4-oxo-3-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]azetidin-2-yl]pentanoic acid?
(4R)-2-diazo-3-oxo-4-[(2R,3R)-4-oxo-3-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]azetidin-2-yl]pentanoic acid has a molecular weight of 364.32 g/mol, XLogP of -2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-diazo-3-oxo-4-[(2R,3R)-4-oxo-3-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]azetidin-2-yl]pentanoic acid is sourced from PubChem (CID 175279315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).