(1S,2S,5R,6S,7S)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About (1S,2S,5R,6S,7S)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2S,5R,6S,7S)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435244) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is (1S,2S,5R,6S,7S)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(1S,2S,5R,6S,7S)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	129435244
Molecular Formula	C32H37N3O5
Molecular Weight	543.66 g/mol
Exact Mass	543.27
IUPAC Name	(1S,2S,5R,6S,7S)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CC[C@H](C)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
InChI	InChI=1S/C32H37N3O5/c1-3-20(2)35-28(30(37)34-21-10-6-4-7-11-21)32-19-18-25(40-32)26(27(32)31(35)38)29(36)33-22-14-16-24(17-15-22)39-23-12-8-5-9-13-23/h5,8-9,12-21,25-28H,3-4,6-7,10-11H2,1-2H3,(H,33,36)(H,34,37)/t20-,25-,26+,27-,28+,32-/m0/s1
InChIKey	CQIQKMQQTNABRS-KEIHVACMSA-N
XLogP	4.82
TPSA	96.97 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	4.82
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 (1S,2S,5R,6S,7S)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2S,5R,6S,7S)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435244) is (1S,2S,5R,6S,7S)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2S,5R,6S,7S)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2S,5R,6S,7S)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC[C@H](C)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1.

What is the InChIKey of (1S,2S,5R,6S,7S)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is CQIQKMQQTNABRS-KEIHVACMSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-3-20(2)35-28(30(37)34-21-10-6-4-7-11-21)32-19-18-25(40-32)26(27(32)31(35)38)29(36)33-22-14-16-24(17-15-22)39-23-12-8-5-9-13-23/h5,8-9,12-21,25-28H,3-4,6-7,10-11H2,1-2H3,(H,33,36)(H,34,37)/t20-,25-,26+,27-,28+,32-/m0/s1.

What are the key properties of (1S,2S,5R,6S,7S)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2S,5R,6S,7S)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 543.66 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6S,7S)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).