tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate

C43H58ClN7O6 — CID 131743444

IUPACtert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CC1CCCN1C(=O)C(C#N)=CC(C)(C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C43H58ClN7O6/c1-27(40(2,3)4)50(39(55)57-42(8,9)10)25-28-15-20-34-33(22-28)46-37(47-35(52)29-16-18-31(44)19-17-29)51(34)26-32-14-13-21-49(32)36(53)30(24-45)23-43(11,12)48-38(54)56-41(5,6)7/h15-20,22-23,27,32H,13-14,21,25-26H2,1-12H3,(H,48,54)(H,46,47,52)/t27-,32?/m0/s1
InChIKeyNSRGPUKBQFVJDO-BSXJZHEVSA-N
MW804.43 g/mol
LogP8.86
Rot. Bonds10

About tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate

tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate (PubChem CID 131743444) has the molecular formula C43H58ClN7O6 and a molecular weight of 804.43 g/mol. Its IUPAC name is tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
PubChem CID131743444
Molecular FormulaC43H58ClN7O6
Molecular Weight804.43 g/mol
Exact Mass803.41
IUPAC Nametert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CC1CCCN1C(=O)C(C#N)=CC(C)(C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C43H58ClN7O6/c1-27(40(2,3)4)50(39(55)57-42(8,9)10)25-28-15-20-34-33(22-28)46-37(47-35(52)29-16-18-31(44)19-17-29)51(34)26-32-14-13-21-49(32)36(53)30(24-45)23-43(11,12)48-38(54)56-41(5,6)7/h15-20,22-23,27,32H,13-14,21,25-26H2,1-12H3,(H,48,54)(H,46,47,52)/t27-,32?/m0/s1
InChIKeyNSRGPUKBQFVJDO-BSXJZHEVSA-N
XLogP8.86
TPSA158.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.43
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate (CID 131743444) is tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate is C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CC1CCCN1C(=O)C(C#N)=CC(C)(C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
The InChIKey is NSRGPUKBQFVJDO-BSXJZHEVSA-N. The full InChI is InChI=1S/C43H58ClN7O6/c1-27(40(2,3)4)50(39(55)57-42(8,9)10)25-28-15-20-34-33(22-28)46-37(47-35(52)29-16-18-31(44)19-17-29)51(34)26-32-14-13-21-49(32)36(53)30(24-45)23-43(11,12)48-38(54)56-41(5,6)7/h15-20,22-23,27,32H,13-14,21,25-26H2,1-12H3,(H,48,54)(H,46,47,52)/t27-,32?/m0/s1.
What are the key properties of tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate has a molecular weight of 804.43 g/mol, XLogP of 8.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 131743444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).