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

C43H65N7O9S3 — CID 148874436

IUPACbenzyl N-[[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-(prop-2-ynylsulfanylmethylsulfanyl)propyl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate
SMILESC#CCSCSC(NC(=O)[C@@H]1C(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)C(=O)C(=O)NCC=C
InChIInChI=1S/C43H65N7O9S3/c1-10-23-44-38(53)36(51)39(61-28-60-25-11-2)47-37(52)35-32(29(3)4)22-24-50(35)40(54)34(31-20-16-13-17-21-31)46-41(55)45-33(43(5,6)7)26-48(8)62(57,58)49(9)42(56)59-27-30-18-14-12-15-19-30/h2,10,12,14-15,18-19,29,31-35,39H,1,13,16-17,20-28H2,3-9H3,(H,44,53)(H,47,52)(H2,45,46,55)/t32?,33-,34+,35+,39?/m1/s1
InChIKeyPBVCUDIPUZMGPZ-PUQMRGRSSA-N
MW920.23 g/mol
LogP4.34
Rot. Bonds21

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

benzyl N-[[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-(prop-2-ynylsulfanylmethylsulfanyl)propyl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate (PubChem CID 148874436) has the molecular formula C43H65N7O9S3 and a molecular weight of 920.23 g/mol. Its IUPAC name is benzyl N-[[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-(prop-2-ynylsulfanylmethylsulfanyl)propyl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-(prop-2-ynylsulfanylmethylsulfanyl)propyl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate
PubChem CID148874436
Molecular FormulaC43H65N7O9S3
Molecular Weight920.23 g/mol
Exact Mass919.40
IUPAC Namebenzyl N-[[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-(prop-2-ynylsulfanylmethylsulfanyl)propyl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate
SMILESC#CCSCSC(NC(=O)[C@@H]1C(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)C(=O)C(=O)NCC=C
InChIInChI=1S/C43H65N7O9S3/c1-10-23-44-38(53)36(51)39(61-28-60-25-11-2)47-37(52)35-32(29(3)4)22-24-50(35)40(54)34(31-20-16-13-17-21-31)46-41(55)45-33(43(5,6)7)26-48(8)62(57,58)49(9)42(56)59-27-30-18-14-12-15-19-30/h2,10,12,14-15,18-19,29,31-35,39H,1,13,16-17,20-28H2,3-9H3,(H,44,53)(H,47,52)(H2,45,46,55)/t32?,33-,34+,35+,39?/m1/s1
InChIKeyPBVCUDIPUZMGPZ-PUQMRGRSSA-N
XLogP4.34
TPSA203.63 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.23
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze benzyl N-[[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-(prop-2-ynylsulfanylmethylsulfanyl)propyl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143351536
(2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143104579
benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate
CID 58821343
[2-[[1-cyclohexyl-2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
CID 143351222
(2S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143357694
[(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate
CID 154555548
(2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 163542490
(2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143358970
(3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoylamino]acetyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 143351586
(2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143351868
2-phenoxyethyl N-[(1S)-1-cyclohexyl-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 163972270

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-(prop-2-ynylsulfanylmethylsulfanyl)propyl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-(prop-2-ynylsulfanylmethylsulfanyl)propyl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate (CID 148874436) is benzyl N-[[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-(prop-2-ynylsulfanylmethylsulfanyl)propyl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-(prop-2-ynylsulfanylmethylsulfanyl)propyl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-(prop-2-ynylsulfanylmethylsulfanyl)propyl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate is C#CCSCSC(NC(=O)[C@@H]1C(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)C(=O)C(=O)NCC=C.
What is the InChIKey of benzyl N-[[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-(prop-2-ynylsulfanylmethylsulfanyl)propyl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate?
The InChIKey is PBVCUDIPUZMGPZ-PUQMRGRSSA-N. The full InChI is InChI=1S/C43H65N7O9S3/c1-10-23-44-38(53)36(51)39(61-28-60-25-11-2)47-37(52)35-32(29(3)4)22-24-50(35)40(54)34(31-20-16-13-17-21-31)46-41(55)45-33(43(5,6)7)26-48(8)62(57,58)49(9)42(56)59-27-30-18-14-12-15-19-30/h2,10,12,14-15,18-19,29,31-35,39H,1,13,16-17,20-28H2,3-9H3,(H,44,53)(H,47,52)(H2,45,46,55)/t32?,33-,34+,35+,39?/m1/s1.
What are the key properties of benzyl N-[[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-(prop-2-ynylsulfanylmethylsulfanyl)propyl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate?
benzyl N-[[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-(prop-2-ynylsulfanylmethylsulfanyl)propyl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate has a molecular weight of 920.23 g/mol, XLogP of 4.34, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-(prop-2-ynylsulfanylmethylsulfanyl)propyl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate is sourced from PubChem (CID 148874436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).