(6S,7S)-7-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[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-carboxylic acid

C54H48N6O10S2 — CID 57159702

About (6S,7S)-7-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[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-carboxylic acid

(6S,7S)-7-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[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-carboxylic acid (PubChem CID 57159702) has the molecular formula C54H48N6O10S2 and a molecular weight of 1005.14 g/mol. Its IUPAC name is (6S,7S)-7-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[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-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[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-carboxylic acid
• PubChem CID: 57159702
• Molecular Formula: C54H48N6O10S2
• Molecular Weight: 1005.14 g/mol
• Exact Mass: 1004.29
• IUPAC Name: (6S,7S)-7-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[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-carboxylic acid
• SMILES: CON=C(C(=O)N[C@]1(OCc2cc(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)cn2)C(=O)N2C(C(=O)O)=CCS[C@H]21)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C54H48N6O10S2/c1-65-41-23-19-35(20-24-41)31-68-45-29-40(55-30-46(45)69-32-36-21-25-42(66-2)26-22-36)33-70-54(50(64)60-44(49(62)63)27-28-71-51(54)60)57-48(61)47(59-67-3)43-34-72-52(56-43)58-53(37-13-7-4-8-14-37,38-15-9-5-10-16-38)39-17-11-6-12-18-39/h4-27,29-30,34,51H,28,31-33H2,1-3H3,(H,56,58)(H,57,61)(H,62,63)/t51-,54-/m0/s1
• InChIKey: CWKCZDAZGFCXCC-IQVGKZONSA-N
• XLogP: 8.38
• TPSA: 192.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.14
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[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-carboxylic acid?

The IUPAC name of (6S,7S)-7-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[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-carboxylic acid (CID 57159702) is (6S,7S)-7-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[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-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[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-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[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-carboxylic acid is CON=C(C(=O)N[C@]1(OCc2cc(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)cn2)C(=O)N2C(C(=O)O)=CCS[C@H]21)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (6S,7S)-7-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[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-carboxylic acid?

The InChIKey is CWKCZDAZGFCXCC-IQVGKZONSA-N. The full InChI is InChI=1S/C54H48N6O10S2/c1-65-41-23-19-35(20-24-41)31-68-45-29-40(55-30-46(45)69-32-36-21-25-42(66-2)26-22-36)33-70-54(50(64)60-44(49(62)63)27-28-71-51(54)60)57-48(61)47(59-67-3)43-34-72-52(56-43)58-53(37-13-7-4-8-14-37,38-15-9-5-10-16-38)39-17-11-6-12-18-39/h4-27,29-30,34,51H,28,31-33H2,1-3H3,(H,56,58)(H,57,61)(H,62,63)/t51-,54-/m0/s1.

What are the key properties of (6S,7S)-7-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[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-carboxylic acid?

(6S,7S)-7-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[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-carboxylic acid has a molecular weight of 1005.14 g/mol, XLogP of 8.38, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-7-[[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-carboxylic acid is sourced from PubChem (CID 57159702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).