(4-methoxyphenyl)methyl (6R,7R)-4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C62H56N6O11S2 — CID 131716358

IUPAC(4-methoxyphenyl)methyl (6R,7R)-4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=CC(OCc3cc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)cn3)S[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C62H56N6O11S2/c1-72-47-26-20-40(21-27-47)35-76-52-32-46(63-34-53(52)77-36-41-22-28-48(73-2)29-23-41)38-78-54-33-51(60(71)79-37-42-24-30-49(74-3)31-25-42)68-58(70)56(59(68)81-54)65-57(69)55(67-75-4)50-39-80-61(64-50)66-62(43-14-8-5-9-15-43,44-16-10-6-11-17-44)45-18-12-7-13-19-45/h5-34,39,54,56,59H,35-38H2,1-4H3,(H,64,66)(H,65,69)/b67-55+/t54?,56-,59-/m1/s1
InChIKeyQFXXASGGECRPBV-IFWIUNMDSA-N
MW1125.29 g/mol
LogP10.05
Rot. Bonds24

About (4-methoxyphenyl)methyl (6R,7R)-4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131716358) has the molecular formula C62H56N6O11S2 and a molecular weight of 1125.29 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6R,7R)-4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID131716358
Molecular FormulaC62H56N6O11S2
Molecular Weight1125.29 g/mol
Exact Mass1124.34
IUPAC Name(4-methoxyphenyl)methyl (6R,7R)-4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=CC(OCc3cc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)cn3)S[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C62H56N6O11S2/c1-72-47-26-20-40(21-27-47)35-76-52-32-46(63-34-53(52)77-36-41-22-28-48(73-2)29-23-41)38-78-54-33-51(60(71)79-37-42-24-30-49(74-3)31-25-42)68-58(70)56(59(68)81-54)65-57(69)55(67-75-4)50-39-80-61(64-50)66-62(43-14-8-5-9-15-43,44-16-10-6-11-17-44)45-18-12-7-13-19-45/h5-34,39,54,56,59H,35-38H2,1-4H3,(H,64,66)(H,65,69)/b67-55+/t54?,56-,59-/m1/s1
InChIKeyQFXXASGGECRPBV-IFWIUNMDSA-N
XLogP10.05
TPSA190.49 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.29
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl)methyl (6R,7R)-4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131716358) is (4-methoxyphenyl)methyl (6R,7R)-4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=CC(OCc3cc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)cn3)S[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is QFXXASGGECRPBV-IFWIUNMDSA-N. The full InChI is InChI=1S/C62H56N6O11S2/c1-72-47-26-20-40(21-27-47)35-76-52-32-46(63-34-53(52)77-36-41-22-28-48(73-2)29-23-41)38-78-54-33-51(60(71)79-37-42-24-30-49(74-3)31-25-42)68-58(70)56(59(68)81-54)65-57(69)55(67-75-4)50-39-80-61(64-50)66-62(43-14-8-5-9-15-43,44-16-10-6-11-17-44)45-18-12-7-13-19-45/h5-34,39,54,56,59H,35-38H2,1-4H3,(H,64,66)(H,65,69)/b67-55+/t54?,56-,59-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (6R,7R)-4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1125.29 g/mol, XLogP of 10.05, 24 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6R,7R)-4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131716358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).