(2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H16N4O3 — CID 67532011

IUPAC(2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESNN(C(=O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H16N4O3/c17-20(10-3-4-11-12(6-10)19-7-18-11)15(21)13-8-1-2-9(5-8)14(13)16(22)23/h1-4,6-9,13-14H,5,17H2,(H,18,19)(H,22,23)/t8?,9?,13-,14+/m1/s1
InChIKeyHQAIKPGKUYCAIS-YJBSTTGXSA-N
MW312.33 g/mol
LogP1.29
Rot. Bonds3

About (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 67532011) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID67532011
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name(2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESNN(C(=O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H16N4O3/c17-20(10-3-4-11-12(6-10)19-7-18-11)15(21)13-8-1-2-9(5-8)14(13)16(22)23/h1-4,6-9,13-14H,5,17H2,(H,18,19)(H,22,23)/t8?,9?,13-,14+/m1/s1
InChIKeyHQAIKPGKUYCAIS-YJBSTTGXSA-N
XLogP1.29
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride
CID 67532010
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2-(3H-benzimidazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 115165334
[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid
CID 66658239
4-(3H-benzimidazol-5-yl)piperidine-2-carboxylic acid
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3-amino-N-(3H-benzimidazol-5-yl)-N-methylbenzamide
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bis(3H-benzimidazol-5-yl)methanone
CID 71332789
3-amino-N-(3H-benzimidazol-5-ylmethyl)-N-methylcyclobutane-1-carboxamide
CID 115161615

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 67532011) is (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is NN(C(=O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)O)c1ccc2nc[nH]c2c1.
What is the InChIKey of (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HQAIKPGKUYCAIS-YJBSTTGXSA-N. The full InChI is InChI=1S/C16H16N4O3/c17-20(10-3-4-11-12(6-10)19-7-18-11)15(21)13-8-1-2-9(5-8)14(13)16(22)23/h1-4,6-9,13-14H,5,17H2,(H,18,19)(H,22,23)/t8?,9?,13-,14+/m1/s1.
What are the key properties of (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 67532011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).