(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C28H32N2O6 — CID 23810307

About (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23810307) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23810307
• Molecular Formula: C28H32N2O6
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.23
• IUPAC Name: (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@]3(C)CCC12O3)c1ccc2ccccc2c1
• InChI: InChI=1S/C28H32N2O6/c1-4-14-29(20-11-10-17-8-6-7-9-18(17)15-20)25(33)23-28-13-12-27(3,36-28)22(26(34)35)21(28)24(32)30(23)19(5-2)16-31/h4,6-11,15,19,21-23,31H,1,5,12-14,16H2,2-3H3,(H,34,35)/t19?,21-,22-,23?,27+,28?/m0/s1
• InChIKey: WPSJLYKWCBIRDC-HBRYWDPWSA-N
• XLogP: 2.98
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.57
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23810307) is (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@]3(C)CCC12O3)c1ccc2ccccc2c1.

What is the InChIKey of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is WPSJLYKWCBIRDC-HBRYWDPWSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-4-14-29(20-11-10-17-8-6-7-9-18(17)15-20)25(33)23-28-13-12-27(3,36-28)22(26(34)35)21(28)24(32)30(23)19(5-2)16-31/h4,6-11,15,19,21-23,31H,1,5,12-14,16H2,2-3H3,(H,34,35)/t19?,21-,22-,23?,27+,28?/m0/s1.

What are the key properties of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 492.57 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23810307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).