(4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclohexyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate

C31H34N2O5S — CID 10816403

IUPAC(4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclohexyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C3C[C@H](C4CCCCC4)[C@@H]3S[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1
InChIInChI=1S/C31H34N2O5S/c1-37-22-14-12-20(13-15-22)18-38-31(36)27-24-17-23(21-10-6-3-7-11-21)28(24)39-30-26(29(35)33(27)30)32-25(34)16-19-8-4-2-5-9-19/h2,4-5,8-9,12-15,21,23,26,28,30H,3,6-7,10-11,16-18H2,1H3,(H,32,34)/t23-,26-,28+,30-/m1/s1
InChIKeyQWECKISWPREGFB-VEPYLSOSSA-N
MW546.69 g/mol
LogP4.60
Rot. Bonds8

About (4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclohexyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclohexyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate (PubChem CID 10816403) has the molecular formula C31H34N2O5S and a molecular weight of 546.69 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclohexyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclohexyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate
PubChem CID10816403
Molecular FormulaC31H34N2O5S
Molecular Weight546.69 g/mol
Exact Mass546.22
IUPAC Name(4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclohexyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C3C[C@H](C4CCCCC4)[C@@H]3S[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1
InChIInChI=1S/C31H34N2O5S/c1-37-22-14-12-20(13-15-22)18-38-31(36)27-24-17-23(21-10-6-3-7-11-21)28(24)39-30-26(29(35)33(27)30)32-25(34)16-19-8-4-2-5-9-19/h2,4-5,8-9,12-15,21,23,26,28,30H,3,6-7,10-11,16-18H2,1H3,(H,32,34)/t23-,26-,28+,30-/m1/s1
InChIKeyQWECKISWPREGFB-VEPYLSOSSA-N
XLogP4.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclohexyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclopropyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate
CID 10720297
(4-methoxyphenyl)methyl (2S,7R,8S,10R,11R)-12-oxo-11-[(2-phenylacetyl)amino]-9-thia-13-azatetracyclo[6.6.0.02,7.010,13]tetradec-1(14)-ene-14-carboxylate
CID 10720712
(4-methoxyphenyl)methyl (6S,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]spiro[7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-5,1'-cyclohexane]-2-carboxylate
CID 10816109
(4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-4-propan-2-ylidene-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate
CID 10649189
(4-methoxyphenyl)methyl (6S,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615323
(4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate
CID 10697670
(4-methoxyphenyl)methyl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22838419
(4-methoxyphenyl)methyl (6R,7R)-3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14660103
(4-methoxyphenyl)methyl (4S,6R,7S)-4-methoxy-7-[[2-[2-[(4-methoxyphenyl)methoxycarbonyl]phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70532439
(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11091424
(4-methoxyphenyl)methyl (6R,7R)-3-[2-[4-(chloromethyl)phenyl]ethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 138517603
(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 100982921

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclohexyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclohexyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate (CID 10816403) is (4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclohexyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclohexyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclohexyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C3C[C@H](C4CCCCC4)[C@@H]3S[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclohexyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate?
The InChIKey is QWECKISWPREGFB-VEPYLSOSSA-N. The full InChI is InChI=1S/C31H34N2O5S/c1-37-22-14-12-20(13-15-22)18-38-31(36)27-24-17-23(21-10-6-3-7-11-21)28(24)39-30-26(29(35)33(27)30)32-25(34)16-19-8-4-2-5-9-19/h2,4-5,8-9,12-15,21,23,26,28,30H,3,6-7,10-11,16-18H2,1H3,(H,32,34)/t23-,26-,28+,30-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclohexyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclohexyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate has a molecular weight of 546.69 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclohexyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate is sourced from PubChem (CID 10816403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).