5-benzhydryloxy-2-[[(6S,7S)-2-benzhydryloxycarbonyl-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-[2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]carbamoyl]-5-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid

C53H48Cl6N6O15S2 — CID 88777897

IUPAC5-benzhydryloxy-2-[[(6S,7S)-2-benzhydryloxycarbonyl-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-[2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]carbamoyl]-5-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid
SMILESCO[C@@]1(N(C(=O)Cc2csc(NC(=O)OCC(Cl)(Cl)Cl)n2)C(=O)C(CCC(NC(=O)OCC(Cl)(Cl)Cl)OC(c2ccccc2)c2ccccc2)C(=O)O)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(N)=O)CS[C@H]21
InChIInChI=1S/C53H48Cl6N6O15S2/c1-75-53(45(71)64-39(34(25-76-47(60)72)26-81-46(53)64)44(70)80-41(32-18-10-4-11-19-32)33-20-12-5-13-21-33)65(38(66)24-35-27-82-48(61-35)63-50(74)78-29-52(57,58)59)42(67)36(43(68)69)22-23-37(62-49(73)77-28-51(54,55)56)79-40(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h2-21,27,36-37,40-41,46H,22-26,28-29H2,1H3,(H2,60,72)(H,62,73)(H,68,69)(H,61,63,74)/t36?,37?,46-,53-/m0/s1
InChIKeyNFVHDYZFAWSVSJ-RIAGVDSQSA-N
MW1285.85 g/mol
LogP9.61
Rot. Bonds23

About 5-benzhydryloxy-2-[[(6S,7S)-2-benzhydryloxycarbonyl-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-[2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]carbamoyl]-5-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid

5-benzhydryloxy-2-[[(6S,7S)-2-benzhydryloxycarbonyl-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-[2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]carbamoyl]-5-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid (PubChem CID 88777897) has the molecular formula C53H48Cl6N6O15S2 and a molecular weight of 1285.85 g/mol. Its IUPAC name is 5-benzhydryloxy-2-[[(6S,7S)-2-benzhydryloxycarbonyl-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-[2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]carbamoyl]-5-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-benzhydryloxy-2-[[(6S,7S)-2-benzhydryloxycarbonyl-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-[2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]carbamoyl]-5-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid
PubChem CID88777897
Molecular FormulaC53H48Cl6N6O15S2
Molecular Weight1285.85 g/mol
Exact Mass1282.08
IUPAC Name5-benzhydryloxy-2-[[(6S,7S)-2-benzhydryloxycarbonyl-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-[2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]carbamoyl]-5-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid
SMILESCO[C@@]1(N(C(=O)Cc2csc(NC(=O)OCC(Cl)(Cl)Cl)n2)C(=O)C(CCC(NC(=O)OCC(Cl)(Cl)Cl)OC(c2ccccc2)c2ccccc2)C(=O)O)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(N)=O)CS[C@H]21
InChIInChI=1S/C53H48Cl6N6O15S2/c1-75-53(45(71)64-39(34(25-76-47(60)72)26-81-46(53)64)44(70)80-41(32-18-10-4-11-19-32)33-20-12-5-13-21-33)65(38(66)24-35-27-82-48(61-35)63-50(74)78-29-52(57,58)59)42(67)36(43(68)69)22-23-37(62-49(73)77-28-51(54,55)56)79-40(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h2-21,27,36-37,40-41,46H,22-26,28-29H2,1H3,(H2,60,72)(H,62,73)(H,68,69)(H,61,63,74)/t36?,37?,46-,53-/m0/s1
InChIKeyNFVHDYZFAWSVSJ-RIAGVDSQSA-N
XLogP9.61
TPSA281.62 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.85
LogP ≤ 59.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-benzhydryloxy-2-[[(6S,7S)-2-benzhydryloxycarbonyl-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-[2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]carbamoyl]-5-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid with MolForge

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Related Compounds

(6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-(2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796670
(6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-[2-(furan-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796668
benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12774319
benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70582935
benzhydryl 7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13127402
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12911703
benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57245763
3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid
CID 22818056
benzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11744640
benzhydryl (6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 22818092
benzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70604700
benzhydryl (6R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131713974

Frequently Asked Questions

What is the IUPAC name of 5-benzhydryloxy-2-[[(6S,7S)-2-benzhydryloxycarbonyl-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-[2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]carbamoyl]-5-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-benzhydryloxy-2-[[(6S,7S)-2-benzhydryloxycarbonyl-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-[2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]carbamoyl]-5-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid (CID 88777897) is 5-benzhydryloxy-2-[[(6S,7S)-2-benzhydryloxycarbonyl-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-[2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]carbamoyl]-5-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-benzhydryloxy-2-[[(6S,7S)-2-benzhydryloxycarbonyl-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-[2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]carbamoyl]-5-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-benzhydryloxy-2-[[(6S,7S)-2-benzhydryloxycarbonyl-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-[2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]carbamoyl]-5-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid is CO[C@@]1(N(C(=O)Cc2csc(NC(=O)OCC(Cl)(Cl)Cl)n2)C(=O)C(CCC(NC(=O)OCC(Cl)(Cl)Cl)OC(c2ccccc2)c2ccccc2)C(=O)O)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(N)=O)CS[C@H]21.
What is the InChIKey of 5-benzhydryloxy-2-[[(6S,7S)-2-benzhydryloxycarbonyl-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-[2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]carbamoyl]-5-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid?
The InChIKey is NFVHDYZFAWSVSJ-RIAGVDSQSA-N. The full InChI is InChI=1S/C53H48Cl6N6O15S2/c1-75-53(45(71)64-39(34(25-76-47(60)72)26-81-46(53)64)44(70)80-41(32-18-10-4-11-19-32)33-20-12-5-13-21-33)65(38(66)24-35-27-82-48(61-35)63-50(74)78-29-52(57,58)59)42(67)36(43(68)69)22-23-37(62-49(73)77-28-51(54,55)56)79-40(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h2-21,27,36-37,40-41,46H,22-26,28-29H2,1H3,(H2,60,72)(H,62,73)(H,68,69)(H,61,63,74)/t36?,37?,46-,53-/m0/s1.
What are the key properties of 5-benzhydryloxy-2-[[(6S,7S)-2-benzhydryloxycarbonyl-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-[2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]carbamoyl]-5-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid?
5-benzhydryloxy-2-[[(6S,7S)-2-benzhydryloxycarbonyl-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-[2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]carbamoyl]-5-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid has a molecular weight of 1285.85 g/mol, XLogP of 9.61, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzhydryloxy-2-[[(6S,7S)-2-benzhydryloxycarbonyl-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-[2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]carbamoyl]-5-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 88777897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).