4-chloro-2-isocyanato-1-methoxybenzene;[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(5-chloro-2-methoxyphenyl)carbamate

C41H52Cl2N6O12S — CID 159582182

About 4-chloro-2-isocyanato-1-methoxybenzene;[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(5-chloro-2-methoxyphenyl)carbamate

4-chloro-2-isocyanato-1-methoxybenzene;[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(5-chloro-2-methoxyphenyl)carbamate (PubChem CID 159582182) has the molecular formula C41H52Cl2N6O12S and a molecular weight of 923.87 g/mol. Its IUPAC name is 4-chloro-2-isocyanato-1-methoxybenzene;[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(5-chloro-2-methoxyphenyl)carbamate.

Molecular Properties

• Compound Name: 4-chloro-2-isocyanato-1-methoxybenzene;[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(5-chloro-2-methoxyphenyl)carbamate
• PubChem CID: 159582182
• Molecular Formula: C41H52Cl2N6O12S
• Molecular Weight: 923.87 g/mol
• Exact Mass: 922.27
• IUPAC Name: 4-chloro-2-isocyanato-1-methoxybenzene;[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(5-chloro-2-methoxyphenyl)carbamate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cc(Cl)ccc2OC)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.COc1ccc(Cl)cc1N=C=O
• InChI: InChI=1S/C33H46ClN5O10S.C8H6ClNO2/c1-9-18-16-33(18,28(42)38-50(45,46)21-11-12-21)37-26(40)23-15-20(48-29(43)35-22-14-19(34)10-13-24(22)47-8)17-39(23)27(41)25(31(2,3)4)36-30(44)49-32(5,6)7;1-12-8-3-2-6(9)4-7(8)10-5-11/h9-10,13-14,18,20-21,23,25H,1,11-12,15-17H2,2-8H3,(H,35,43)(H,36,44)(H,37,40)(H,38,42);2-4H,1H3/t18?,20-,23+,25-,33-;/m1./s1
• InChIKey: MJDSQFCHXYXTLN-WNNVPRBTSA-N
• XLogP: 5.79
• TPSA: 237.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.87
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-isocyanato-1-methoxybenzene;[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(5-chloro-2-methoxyphenyl)carbamate?

The IUPAC name of 4-chloro-2-isocyanato-1-methoxybenzene;[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(5-chloro-2-methoxyphenyl)carbamate (CID 159582182) is 4-chloro-2-isocyanato-1-methoxybenzene;[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(5-chloro-2-methoxyphenyl)carbamate.

What is the SMILES notation for 4-chloro-2-isocyanato-1-methoxybenzene;[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(5-chloro-2-methoxyphenyl)carbamate?

The canonical SMILES for 4-chloro-2-isocyanato-1-methoxybenzene;[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(5-chloro-2-methoxyphenyl)carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cc(Cl)ccc2OC)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.COc1ccc(Cl)cc1N=C=O.

What is the InChIKey of 4-chloro-2-isocyanato-1-methoxybenzene;[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(5-chloro-2-methoxyphenyl)carbamate?

The InChIKey is MJDSQFCHXYXTLN-WNNVPRBTSA-N. The full InChI is InChI=1S/C33H46ClN5O10S.C8H6ClNO2/c1-9-18-16-33(18,28(42)38-50(45,46)21-11-12-21)37-26(40)23-15-20(48-29(43)35-22-14-19(34)10-13-24(22)47-8)17-39(23)27(41)25(31(2,3)4)36-30(44)49-32(5,6)7;1-12-8-3-2-6(9)4-7(8)10-5-11/h9-10,13-14,18,20-21,23,25H,1,11-12,15-17H2,2-8H3,(H,35,43)(H,36,44)(H,37,40)(H,38,42);2-4H,1H3/t18?,20-,23+,25-,33-;/m1./s1.

What are the key properties of 4-chloro-2-isocyanato-1-methoxybenzene;[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(5-chloro-2-methoxyphenyl)carbamate?

4-chloro-2-isocyanato-1-methoxybenzene;[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(5-chloro-2-methoxyphenyl)carbamate has a molecular weight of 923.87 g/mol, XLogP of 5.79, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-isocyanato-1-methoxybenzene;[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(5-chloro-2-methoxyphenyl)carbamate is sourced from PubChem (CID 159582182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).