benzhydryl (6R)-7-[[6-benzhydryloxy-5-(ethoxycarbonylamino)-6-oxohexanoyl]amino]-3-hydroxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C43H45N3O9S — CID 67859601

IUPACbenzhydryl (6R)-7-[[6-benzhydryloxy-5-(ethoxycarbonylamino)-6-oxohexanoyl]amino]-3-hydroxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCCOC(=O)NC(CCCC(=O)NC1C(=O)N2CC(O)(C(=O)OC(c3ccccc3)c3ccccc3)C(C)S[C@H]12)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H45N3O9S/c1-3-53-42(51)44-33(40(49)54-36(29-17-8-4-9-18-29)30-19-10-5-11-20-30)25-16-26-34(47)45-35-38(48)46-27-43(52,28(2)56-39(35)46)41(50)55-37(31-21-12-6-13-22-31)32-23-14-7-15-24-32/h4-15,17-24,28,33,35-37,39,52H,3,16,25-27H2,1-2H3,(H,44,51)(H,45,47)/t28?,33?,35?,39-,43?/m1/s1
InChIKeyXDMXGHRLCXHBGT-QULUTZPESA-N
MW779.91 g/mol
LogP5.46
Rot. Bonds15

About benzhydryl (6R)-7-[[6-benzhydryloxy-5-(ethoxycarbonylamino)-6-oxohexanoyl]amino]-3-hydroxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-7-[[6-benzhydryloxy-5-(ethoxycarbonylamino)-6-oxohexanoyl]amino]-3-hydroxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 67859601) has the molecular formula C43H45N3O9S and a molecular weight of 779.91 g/mol. Its IUPAC name is benzhydryl (6R)-7-[[6-benzhydryloxy-5-(ethoxycarbonylamino)-6-oxohexanoyl]amino]-3-hydroxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-7-[[6-benzhydryloxy-5-(ethoxycarbonylamino)-6-oxohexanoyl]amino]-3-hydroxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID67859601
Molecular FormulaC43H45N3O9S
Molecular Weight779.91 g/mol
Exact Mass779.29
IUPAC Namebenzhydryl (6R)-7-[[6-benzhydryloxy-5-(ethoxycarbonylamino)-6-oxohexanoyl]amino]-3-hydroxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCCOC(=O)NC(CCCC(=O)NC1C(=O)N2CC(O)(C(=O)OC(c3ccccc3)c3ccccc3)C(C)S[C@H]12)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H45N3O9S/c1-3-53-42(51)44-33(40(49)54-36(29-17-8-4-9-18-29)30-19-10-5-11-20-30)25-16-26-34(47)45-35-38(48)46-27-43(52,28(2)56-39(35)46)41(50)55-37(31-21-12-6-13-22-31)32-23-14-7-15-24-32/h4-15,17-24,28,33,35-37,39,52H,3,16,25-27H2,1-2H3,(H,44,51)(H,45,47)/t28?,33?,35?,39-,43?/m1/s1
InChIKeyXDMXGHRLCXHBGT-QULUTZPESA-N
XLogP5.46
TPSA160.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.91
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzhydryl (6R)-7-[[6-benzhydryloxy-5-(ethoxycarbonylamino)-6-oxohexanoyl]amino]-3-hydroxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate with MolForge

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Related Compounds

(6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67859848
benzhydryl (6R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70524239
1,1,2-trichloroethyl (6R,7R)-7-[[6-benzhydryloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70576221
benzhydryl (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 151398924
benzhydryl (6R,7R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70447758
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(prop-2-enylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 67712928
benzhydryl (6R)-3-ethyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70632485
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70387878
benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 174366087
benzhydryl (6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570
benzhydryl (6R)-4-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154502710
benzhydryl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54235395

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-[[6-benzhydryloxy-5-(ethoxycarbonylamino)-6-oxohexanoyl]amino]-3-hydroxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of benzhydryl (6R)-7-[[6-benzhydryloxy-5-(ethoxycarbonylamino)-6-oxohexanoyl]amino]-3-hydroxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 67859601) is benzhydryl (6R)-7-[[6-benzhydryloxy-5-(ethoxycarbonylamino)-6-oxohexanoyl]amino]-3-hydroxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for benzhydryl (6R)-7-[[6-benzhydryloxy-5-(ethoxycarbonylamino)-6-oxohexanoyl]amino]-3-hydroxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for benzhydryl (6R)-7-[[6-benzhydryloxy-5-(ethoxycarbonylamino)-6-oxohexanoyl]amino]-3-hydroxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CCOC(=O)NC(CCCC(=O)NC1C(=O)N2CC(O)(C(=O)OC(c3ccccc3)c3ccccc3)C(C)S[C@H]12)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (6R)-7-[[6-benzhydryloxy-5-(ethoxycarbonylamino)-6-oxohexanoyl]amino]-3-hydroxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is XDMXGHRLCXHBGT-QULUTZPESA-N. The full InChI is InChI=1S/C43H45N3O9S/c1-3-53-42(51)44-33(40(49)54-36(29-17-8-4-9-18-29)30-19-10-5-11-20-30)25-16-26-34(47)45-35-38(48)46-27-43(52,28(2)56-39(35)46)41(50)55-37(31-21-12-6-13-22-31)32-23-14-7-15-24-32/h4-15,17-24,28,33,35-37,39,52H,3,16,25-27H2,1-2H3,(H,44,51)(H,45,47)/t28?,33?,35?,39-,43?/m1/s1.
What are the key properties of benzhydryl (6R)-7-[[6-benzhydryloxy-5-(ethoxycarbonylamino)-6-oxohexanoyl]amino]-3-hydroxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
benzhydryl (6R)-7-[[6-benzhydryloxy-5-(ethoxycarbonylamino)-6-oxohexanoyl]amino]-3-hydroxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 779.91 g/mol, XLogP of 5.46, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-7-[[6-benzhydryloxy-5-(ethoxycarbonylamino)-6-oxohexanoyl]amino]-3-hydroxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 67859601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).