[(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C30H31FN2O5 — CID 124764365

IUPAC[(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](C(=O)NC3CCCC3)c3ccccc3F)[C@H]4C2=O)c1
InChIInChI=1S/C30H31FN2O5/c1-17-13-18(2)15-20(14-17)33-16-30-12-11-23(38-30)24(25(30)28(33)35)29(36)37-26(21-9-5-6-10-22(21)31)27(34)32-19-7-3-4-8-19/h5-6,9-15,19,23-26H,3-4,7-8,16H2,1-2H3,(H,32,34)/t23-,24+,25+,26+,30-/m1/s1
InChIKeyZNICWUOCRQBKOM-FZQKUGLFSA-N
MW518.59 g/mol
LogP4.07
Rot. Bonds6

About [(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

[(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 124764365) has the molecular formula C30H31FN2O5 and a molecular weight of 518.59 g/mol. Its IUPAC name is [(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID124764365
Molecular FormulaC30H31FN2O5
Molecular Weight518.59 g/mol
Exact Mass518.22
IUPAC Name[(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](C(=O)NC3CCCC3)c3ccccc3F)[C@H]4C2=O)c1
InChIInChI=1S/C30H31FN2O5/c1-17-13-18(2)15-20(14-17)33-16-30-12-11-23(38-30)24(25(30)28(33)35)29(36)37-26(21-9-5-6-10-22(21)31)27(34)32-19-7-3-4-8-19/h5-6,9-15,19,23-26H,3-4,7-8,16H2,1-2H3,(H,32,34)/t23-,24+,25+,26+,30-/m1/s1
InChIKeyZNICWUOCRQBKOM-FZQKUGLFSA-N
XLogP4.07
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of [(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 124764365) is [(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for [(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for [(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](C(=O)NC3CCCC3)c3ccccc3F)[C@H]4C2=O)c1.
What is the InChIKey of [(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is ZNICWUOCRQBKOM-FZQKUGLFSA-N. The full InChI is InChI=1S/C30H31FN2O5/c1-17-13-18(2)15-20(14-17)33-16-30-12-11-23(38-30)24(25(30)28(33)35)29(36)37-26(21-9-5-6-10-22(21)31)27(34)32-19-7-3-4-8-19/h5-6,9-15,19,23-26H,3-4,7-8,16H2,1-2H3,(H,32,34)/t23-,24+,25+,26+,30-/m1/s1.
What are the key properties of [(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
[(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 124764365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).