(4-methoxyphenyl)methyl (6R,7R)-3-[[2-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnoline-3-carbonyl]amino]ethyl-pentylamino]methyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C68H82ClN9O16S2 — CID 90382225

About (4-methoxyphenyl)methyl (6R,7R)-3-[[2-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnoline-3-carbonyl]amino]ethyl-pentylamino]methyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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)-3-[[2-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnoline-3-carbonyl]amino]ethyl-pentylamino]methyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 90382225) has the molecular formula C68H82ClN9O16S2 and a molecular weight of 1381.04 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[[2-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnoline-3-carbonyl]amino]ethyl-pentylamino]methyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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)-3-[[2-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnoline-3-carbonyl]amino]ethyl-pentylamino]methyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 90382225
• Molecular Formula: C68H82ClN9O16S2
• Molecular Weight: 1381.04 g/mol
• Exact Mass: 1379.50
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-[[2-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnoline-3-carbonyl]amino]ethyl-pentylamino]methyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCCCCN(CCNC(=O)c1nn(CC)c2cc(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)c(Cl)c2c1=O)CC1=C(C(=O)OCc2ccc(OC)cc2)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)[C@H]2SC1
• InChI: InChI=1S/C68H82ClN9O16S2/c1-14-16-17-31-76(32-30-70-58(80)53-56(79)50-48(77(15-2)74-53)33-49(89-35-40-18-24-44(86-11)25-19-40)57(51(50)69)90-36-41-20-26-45(87-12)27-21-41)34-43-38-95-61-54(60(82)78(61)55(43)62(83)91-37-42-22-28-46(88-13)29-23-42)72-59(81)52(75-94-68(9,10)63(84)92-66(3,4)5)47-39-96-64(71-47)73-65(85)93-67(6,7)8/h18-29,33,39,54,61H,14-17,30-32,34-38H2,1-13H3,(H,70,80)(H,72,81)(H,71,73,85)/b75-52-/t54-,61-/m1/s1
• InChIKey: VRACVMFUCYPXMS-UINCFHLCSA-N
• XLogP: 10.22
• TPSA: 288.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.04
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[[2-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnoline-3-carbonyl]amino]ethyl-pentylamino]methyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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)-3-[[2-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnoline-3-carbonyl]amino]ethyl-pentylamino]methyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 90382225) is (4-methoxyphenyl)methyl (6R,7R)-3-[[2-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnoline-3-carbonyl]amino]ethyl-pentylamino]methyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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)-3-[[2-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnoline-3-carbonyl]amino]ethyl-pentylamino]methyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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)-3-[[2-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnoline-3-carbonyl]amino]ethyl-pentylamino]methyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCCCN(CCNC(=O)c1nn(CC)c2cc(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)c(Cl)c2c1=O)CC1=C(C(=O)OCc2ccc(OC)cc2)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)[C@H]2SC1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-3-[[2-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnoline-3-carbonyl]amino]ethyl-pentylamino]methyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is VRACVMFUCYPXMS-UINCFHLCSA-N. The full InChI is InChI=1S/C68H82ClN9O16S2/c1-14-16-17-31-76(32-30-70-58(80)53-56(79)50-48(77(15-2)74-53)33-49(89-35-40-18-24-44(86-11)25-19-40)57(51(50)69)90-36-41-20-26-45(87-12)27-21-41)34-43-38-95-61-54(60(82)78(61)55(43)62(83)91-37-42-22-28-46(88-13)29-23-42)72-59(81)52(75-94-68(9,10)63(84)92-66(3,4)5)47-39-96-64(71-47)73-65(85)93-67(6,7)8/h18-29,33,39,54,61H,14-17,30-32,34-38H2,1-13H3,(H,70,80)(H,72,81)(H,71,73,85)/b75-52-/t54-,61-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-[[2-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnoline-3-carbonyl]amino]ethyl-pentylamino]methyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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)-3-[[2-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnoline-3-carbonyl]amino]ethyl-pentylamino]methyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 1381.04 g/mol, XLogP of 10.22, 30 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-3-[[2-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnoline-3-carbonyl]amino]ethyl-pentylamino]methyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 90382225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).