tert-butyl 2-[(1S,4S,10S,13S)-10-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-14-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetate

C39H66N8O10SSi — CID 44552343

IUPACtert-butyl 2-[(1S,4S,10S,13S)-10-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-14-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetate
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)[C@@H]3C[C@@H](CN3CCO[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC2=O)c(C)c1C
InChIInChI=1S/C39H66N8O10SSi/c1-23-18-30(55-10)24(2)25(3)33(23)58(53,54)46-37(40)41-15-13-14-27-34(50)42-21-31(48)44-28(20-32(49)57-38(4,5)6)35(51)43-26-19-29(36(52)45-27)47(22-26)16-17-56-59(11,12)39(7,8)9/h18,26-29H,13-17,19-22H2,1-12H3,(H,42,50)(H,43,51)(H,44,48)(H,45,52)(H3,40,41,46)/t26-,27-,28-,29-/m0/s1
InChIKeyPSEWBFJCJYLQSL-DZUOILHNSA-N
MW867.16 g/mol
LogP1.41
Rot. Bonds13

About tert-butyl 2-[(1S,4S,10S,13S)-10-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-14-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetate

tert-butyl 2-[(1S,4S,10S,13S)-10-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-14-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetate (PubChem CID 44552343) has the molecular formula C39H66N8O10SSi and a molecular weight of 867.16 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4S,10S,13S)-10-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-14-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,4S,10S,13S)-10-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-14-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetate
PubChem CID44552343
Molecular FormulaC39H66N8O10SSi
Molecular Weight867.16 g/mol
Exact Mass866.44
IUPAC Nametert-butyl 2-[(1S,4S,10S,13S)-10-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-14-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetate
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)[C@@H]3C[C@@H](CN3CCO[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC2=O)c(C)c1C
InChIInChI=1S/C39H66N8O10SSi/c1-23-18-30(55-10)24(2)25(3)33(23)58(53,54)46-37(40)41-15-13-14-27-34(50)42-21-31(48)44-28(20-32(49)57-38(4,5)6)35(51)43-26-19-29(36(52)45-27)47(22-26)16-17-56-59(11,12)39(7,8)9/h18,26-29H,13-17,19-22H2,1-12H3,(H,42,50)(H,43,51)(H,44,48)(H,45,52)(H3,40,41,46)/t26-,27-,28-,29-/m0/s1
InChIKeyPSEWBFJCJYLQSL-DZUOILHNSA-N
XLogP1.41
TPSA248.95 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.16
LogP ≤ 51.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1S,4S,10S,13S)-10-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-14-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetate 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

tert-butyl 2-[(7S,13S,16R)-7-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-16-benzyl-2,2-dimethyl-6,9,12,15,18-pentaoxo-1,3-dioxa-5,8,11,14,17-pentazacyclononadec-13-yl]acetate
CID 139473340
2-[(5S,11S,17E)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[17.3.1]tricosa-1(23),17,19,21-tetraen-5-yl]acetic acid
CID 102016029
tert-butyl 2-[(9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-benzyl-3,3-dimethyl-8,11,14,17,20-pentaoxo-2,4-dioxa-7,10,16,19-tetrazaspiro[5.14]icosan-12-yl]acetate
CID 158833926
tert-butyl (9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-[(4-methylphenyl)methyl]-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8,11,14,17,20-pentaoxo-3,7,10,16,19-pentazaspiro[5.14]icosane-3-carboxylate
CID 159172128
tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate
CID 90847586
tert-butyl 2-[(3S,9S,12S,13Z,15R)-9-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-15-benzyl-13-methyl-2,5,8,11-tetraoxo-12-propan-2-yl-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]acetate
CID 10985774
tert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate
CID 131866623
2-[(1S,4S,10S,13S)-14-(2-azidoethyl)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid
CID 44552442
tert-butyl 3-[[(2R,8R,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-8-benzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]methyl]indole-1-carboxylate
CID 24854452
tert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 10440286
2-[3-[(2S,5S,8S)-5,8-dibenzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
CID 24854527
cyclohexyl 2-[(6S,16E)-12-[3-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]propyl]-3-benzyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-6-yl]acetate
CID 177437880

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4S,10S,13S)-10-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-14-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(1S,4S,10S,13S)-10-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-14-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetate (CID 44552343) is tert-butyl 2-[(1S,4S,10S,13S)-10-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-14-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,4S,10S,13S)-10-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-14-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,4S,10S,13S)-10-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-14-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetate is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)[C@@H]3C[C@@H](CN3CCO[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC2=O)c(C)c1C.
What is the InChIKey of tert-butyl 2-[(1S,4S,10S,13S)-10-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-14-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetate?
The InChIKey is PSEWBFJCJYLQSL-DZUOILHNSA-N. The full InChI is InChI=1S/C39H66N8O10SSi/c1-23-18-30(55-10)24(2)25(3)33(23)58(53,54)46-37(40)41-15-13-14-27-34(50)42-21-31(48)44-28(20-32(49)57-38(4,5)6)35(51)43-26-19-29(36(52)45-27)47(22-26)16-17-56-59(11,12)39(7,8)9/h18,26-29H,13-17,19-22H2,1-12H3,(H,42,50)(H,43,51)(H,44,48)(H,45,52)(H3,40,41,46)/t26-,27-,28-,29-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,4S,10S,13S)-10-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-14-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetate?
tert-butyl 2-[(1S,4S,10S,13S)-10-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-14-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetate has a molecular weight of 867.16 g/mol, XLogP of 1.41, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,4S,10S,13S)-10-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-14-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetate is sourced from PubChem (CID 44552343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).