benzyl N-[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[7-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate

C47H75N7O9S — CID 143104566

About benzyl N-[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[7-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate

benzyl N-[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[7-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate (PubChem CID 143104566) has the molecular formula C47H75N7O9S and a molecular weight of 914.22 g/mol. Its IUPAC name is benzyl N-[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[7-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[7-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate
• PubChem CID: 143104566
• Molecular Formula: C47H75N7O9S
• Molecular Weight: 914.22 g/mol
• Exact Mass: 913.53
• IUPAC Name: benzyl N-[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[7-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate
• SMILES: C=CCNC(=O)C(=O)C(CCCCC1CCC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N(C)C(=O)OCc1ccccc1)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C47H75N7O9S/c1-9-28-48-43(57)41(55)37(26-17-16-19-33-22-18-23-33)49-42(56)40-36(32(2)3)27-29-54(40)44(58)39(35-24-14-11-15-25-35)51-45(59)50-38(47(4,5)6)30-52(7)64(61,62)53(8)46(60)63-31-34-20-12-10-13-21-34/h9-10,12-13,20-21,32-33,35-40H,1,11,14-19,22-31H2,2-8H3,(H,48,57)(H,49,56)(H2,50,51,59)/t36-,37?,38-,39+,40+/m1/s1
• InChIKey: XXBGMYKVTCYYHD-OLGXHEOYSA-N
• XLogP: 5.68
• TPSA: 203.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.22
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[7-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate?

The IUPAC name of benzyl N-[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[7-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate (CID 143104566) is benzyl N-[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[7-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[7-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[7-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate is C=CCNC(=O)C(=O)C(CCCCC1CCC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N(C)C(=O)OCc1ccccc1)C(C)(C)C)C1CCCCC1.

What is the InChIKey of benzyl N-[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[7-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate?

The InChIKey is XXBGMYKVTCYYHD-OLGXHEOYSA-N. The full InChI is InChI=1S/C47H75N7O9S/c1-9-28-48-43(57)41(55)37(26-17-16-19-33-22-18-23-33)49-42(56)40-36(32(2)3)27-29-54(40)44(58)39(35-24-14-11-15-25-35)51-45(59)50-38(47(4,5)6)30-52(7)64(61,62)53(8)46(60)63-31-34-20-12-10-13-21-34/h9-10,12-13,20-21,32-33,35-40H,1,11,14-19,22-31H2,2-8H3,(H,48,57)(H,49,56)(H2,50,51,59)/t36-,37?,38-,39+,40+/m1/s1.

What are the key properties of benzyl N-[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[7-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate?

benzyl N-[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[7-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate has a molecular weight of 914.22 g/mol, XLogP of 5.68, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[7-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate is sourced from PubChem (CID 143104566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).