N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide

C45H65FN8O8S — CID 156678512

IUPACN-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide
SMILESC=CCN(C)C(=O)[C@H](NC(=O)[C@H](CC)NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)C(C)(CC=C)NC(=O)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C45H65FN8O8S/c1-13-22-45(11,52-38(55)26(4)5)42(59)50-34(40(57)49-33(15-3)39(56)51-35(41(58)54(12)24-14-2)30-18-20-31(46)21-19-30)17-16-23-48-43(47)53-63(60,61)37-28(7)27(6)36-32(29(37)8)25-44(9,10)62-36/h13-14,18-21,26,33-35H,1-2,15-17,22-25H2,3-12H3,(H,49,57)(H,50,59)(H,51,56)(H,52,55)(H3,47,48,53)/t33-,34-,35+,45?/m0/s1
InChIKeyGWFFKSBQTJVGLA-VZDXPTOYSA-N
MW897.13 g/mol
LogP3.83
Rot. Bonds21

About N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide

N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide (PubChem CID 156678512) has the molecular formula C45H65FN8O8S and a molecular weight of 897.13 g/mol. Its IUPAC name is N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide.

Molecular Properties

Compound NameN-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide
PubChem CID156678512
Molecular FormulaC45H65FN8O8S
Molecular Weight897.13 g/mol
Exact Mass896.46
IUPAC NameN-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide
SMILESC=CCN(C)C(=O)[C@H](NC(=O)[C@H](CC)NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)C(C)(CC=C)NC(=O)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C45H65FN8O8S/c1-13-22-45(11,52-38(55)26(4)5)42(59)50-34(40(57)49-33(15-3)39(56)51-35(41(58)54(12)24-14-2)30-18-20-31(46)21-19-30)17-16-23-48-43(47)53-63(60,61)37-28(7)27(6)36-32(29(37)8)25-44(9,10)62-36/h13-14,18-21,26,33-35H,1-2,15-17,22-25H2,3-12H3,(H,49,57)(H,50,59)(H,51,56)(H,52,55)(H3,47,48,53)/t33-,34-,35+,45?/m0/s1
InChIKeyGWFFKSBQTJVGLA-VZDXPTOYSA-N
XLogP3.83
TPSA230.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.13
LogP ≤ 53.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide with MolForge

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Launch Full Analysis

Related Compounds

3-Amidinophenylalanine deriv., 29
CID 11563632
tert-butyl N-[(1S)-1-[(2R,6S)-6-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-1,4-dibenzyl-5-oxopiperazin-2-yl]-2-phenylethyl]carbamate
CID 76309800
1-[(1S)-1-[(2R,6S)-6-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-1,4-dibenzyl-5-oxopiperazin-2-yl]-2-phenylethyl]-3-benzylurea
CID 76313512
2-[3-[(2S,6S)-1,4-dibenzyl-3-oxo-6-(2-phenylethyl)piperazin-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
CID 76317026
tert-butyl N-[(1S)-1-[(2S,6S)-6-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-1-benzyl-5-oxopiperazin-2-yl]-2-phenylethyl]carbamate
CID 76317035
tert-butyl N-[(1S)-1-[(2S,6S)-6-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-1,4-dibenzyl-5-oxopiperazin-2-yl]-2-phenylethyl]carbamate
CID 76324395
tert-butyl N-[(1S)-1-[(2R,6S)-6-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-1-benzyl-5-oxopiperazin-2-yl]-2-phenylethyl]carbamate
CID 76324398
2-[3-[(2S,6R)-1,4-dibenzyl-3-oxo-6-(2-phenylethyl)piperazin-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
CID 76331597
tert-butyl 2-[(2S,6S)-2-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-4-benzyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-3-oxopiperazin-1-yl]acetate
CID 76331598
tert-butyl 2-[(2S,6R)-2-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-4-benzyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-3-oxopiperazin-1-yl]acetate
CID 76331604
H-Gln-Thr(1)-Thr(tBu)-Arg(Pbf)-Leu-Gln(Trt)-Tyr(tBu)-Ala-(1)
CID 56658119
Boc-Phe-Leu-hArg(Pmc)-Bn
CID 56659588

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide?
The IUPAC name of N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide (CID 156678512) is N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide.
What is the SMILES notation for N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide?
The canonical SMILES for N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide is C=CCN(C)C(=O)[C@H](NC(=O)[C@H](CC)NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)C(C)(CC=C)NC(=O)C(C)C)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide?
The InChIKey is GWFFKSBQTJVGLA-VZDXPTOYSA-N. The full InChI is InChI=1S/C45H65FN8O8S/c1-13-22-45(11,52-38(55)26(4)5)42(59)50-34(40(57)49-33(15-3)39(56)51-35(41(58)54(12)24-14-2)30-18-20-31(46)21-19-30)17-16-23-48-43(47)53-63(60,61)37-28(7)27(6)36-32(29(37)8)25-44(9,10)62-36/h13-14,18-21,26,33-35H,1-2,15-17,22-25H2,3-12H3,(H,49,57)(H,50,59)(H,51,56)(H,52,55)(H3,47,48,53)/t33-,34-,35+,45?/m0/s1.
What are the key properties of N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide?
N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide has a molecular weight of 897.13 g/mol, XLogP of 3.83, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide is sourced from PubChem (CID 156678512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).