(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

C34H34N2O9S — CID 70532439

IUPAC(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
SMILESCOc1ccc(COC(=O)C2=C(C)[C@@H](OC)S[C@@H]3[C@@H](NC(=O)Cc4ccccc4C(=O)OCc4ccc(OC)cc4)C(=O)N23)cc1
InChIInChI=1S/C34H34N2O9S/c1-20-29(33(40)45-19-22-11-15-25(42-3)16-12-22)36-30(38)28(31(36)46-34(20)43-4)35-27(37)17-23-7-5-6-8-26(23)32(39)44-18-21-9-13-24(41-2)14-10-21/h5-16,28,31,34H,17-19H2,1-4H3,(H,35,37)/t28-,31+,34-/m0/s1
InChIKeyNPOCPAYOOWLBGS-HWCFGDHISA-N
MW646.72 g/mol
LogP3.99
Rot. Bonds12

About (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

(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 (PubChem CID 70532439) has the molecular formula C34H34N2O9S and a molecular weight of 646.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70532439
Molecular FormulaC34H34N2O9S
Molecular Weight646.72 g/mol
Exact Mass646.20
IUPAC Name(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
SMILESCOc1ccc(COC(=O)C2=C(C)[C@@H](OC)S[C@@H]3[C@@H](NC(=O)Cc4ccccc4C(=O)OCc4ccc(OC)cc4)C(=O)N23)cc1
InChIInChI=1S/C34H34N2O9S/c1-20-29(33(40)45-19-22-11-15-25(42-3)16-12-22)36-30(38)28(31(36)46-34(20)43-4)35-27(37)17-23-7-5-6-8-26(23)32(39)44-18-21-9-13-24(41-2)14-10-21/h5-16,28,31,34H,17-19H2,1-4H3,(H,35,37)/t28-,31+,34-/m0/s1
InChIKeyNPOCPAYOOWLBGS-HWCFGDHISA-N
XLogP3.99
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.72
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

benzyl (4S,6S,7S)-7-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70533266
(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 (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
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57265891
(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 (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 (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22838419
benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12774965
(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 (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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(COC(=O)C2=C(C)[C@@H](OC)S[C@@H]3[C@@H](NC(=O)Cc4ccccc4C(=O)OCc4ccc(OC)cc4)C(=O)N23)cc1.
What is the InChIKey of (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?
The InChIKey is NPOCPAYOOWLBGS-HWCFGDHISA-N. The full InChI is InChI=1S/C34H34N2O9S/c1-20-29(33(40)45-19-22-11-15-25(42-3)16-12-22)36-30(38)28(31(36)46-34(20)43-4)35-27(37)17-23-7-5-6-8-26(23)32(39)44-18-21-9-13-24(41-2)14-10-21/h5-16,28,31,34H,17-19H2,1-4H3,(H,35,37)/t28-,31+,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 646.72 g/mol, XLogP of 3.99, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70532439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).