(5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

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

(5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23810386) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

Compound Name	(5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
PubChem CID	23810386
Molecular Formula	C28H38N2O6
Molecular Weight	498.62 g/mol
Exact Mass	498.27
IUPAC Name	(5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILES	C=CCN(CCCC)C(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)O)[C@]3(CC)CCC12O3
InChI	InChI=1S/C28H38N2O6/c1-4-7-16-29(15-5-2)25(33)23-28-14-13-27(6-3,36-28)22(26(34)35)21(28)24(32)30(23)20(18-31)17-19-11-9-8-10-12-19/h5,8-12,20-23,31H,2,4,6-7,13-18H2,1,3H3,(H,34,35)/t20-,21+,22-,23?,27+,28?/m1/s1
InChIKey	YJAZPLKIPGQZGW-XUSSJCQDSA-N
XLogP	2.64
TPSA	107.38 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23810386) is (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

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

The canonical SMILES for (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(CCCC)C(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)O)[C@]3(CC)CCC12O3.

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

The InChIKey is YJAZPLKIPGQZGW-XUSSJCQDSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-4-7-16-29(15-5-2)25(33)23-28-14-13-27(6-3,36-28)22(26(34)35)21(28)24(32)30(23)20(18-31)17-19-11-9-8-10-12-19/h5,8-12,20-23,31H,2,4,6-7,13-18H2,1,3H3,(H,34,35)/t20-,21+,22-,23?,27+,28?/m1/s1.

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

(5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 498.62 g/mol, XLogP of 2.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23810386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).