2-[3-[(3S,9S,15S,18S,22E,29S)-18-amino-15-[[3-(2-methylpropyl)phenyl]methyl]-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacont-22-ene-6,1'-cyclobutane]-3-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine

C57H84N10O9S — CID 71561584

IUPAC2-[3-[(3S,9S,15S,18S,22E,29S)-18-amino-15-[[3-(2-methylpropyl)phenyl]methyl]-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacont-22-ene-6,1'-cyclobutane]-3-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)C3(CCC3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cccc(CC(C)C)c3)NC(=O)[C@@H](N)CCC/C=C/CCCNC(=O)[C@@H]3CCCN3C2=O)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C57H84N10O9S/c1-35(2)31-39-19-14-20-40(32-39)33-44-53(72)67-30-17-24-46(67)51(70)64-57(25-18-26-57)54(73)63-43(52(71)66-29-16-23-45(66)50(69)60-27-13-11-9-8-10-12-21-42(58)49(68)62-44)22-15-28-61-55(59)65-77(74,75)48-37(4)36(3)47-41(38(48)5)34-56(6,7)76-47/h8-9,14,19-20,32,35,42-46H,10-13,15-18,21-31,33-34,58H2,1-7H3,(H,60,69)(H,62,68)(H,63,73)(H,64,70)(H3,59,61,65)/b9-8+/t42-,43-,44-,45-,46-/m0/s1
InChIKeyXYJHAUAIYCGIDV-ATQORVNBSA-N
MW1085.43 g/mol
LogP4.09
Rot. Bonds10

About 2-[3-[(3S,9S,15S,18S,22E,29S)-18-amino-15-[[3-(2-methylpropyl)phenyl]methyl]-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacont-22-ene-6,1'-cyclobutane]-3-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine

2-[3-[(3S,9S,15S,18S,22E,29S)-18-amino-15-[[3-(2-methylpropyl)phenyl]methyl]-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacont-22-ene-6,1'-cyclobutane]-3-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine (PubChem CID 71561584) has the molecular formula C57H84N10O9S and a molecular weight of 1085.43 g/mol. Its IUPAC name is 2-[3-[(3S,9S,15S,18S,22E,29S)-18-amino-15-[[3-(2-methylpropyl)phenyl]methyl]-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacont-22-ene-6,1'-cyclobutane]-3-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine.

Molecular Properties

Compound Name2-[3-[(3S,9S,15S,18S,22E,29S)-18-amino-15-[[3-(2-methylpropyl)phenyl]methyl]-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacont-22-ene-6,1'-cyclobutane]-3-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
PubChem CID71561584
Molecular FormulaC57H84N10O9S
Molecular Weight1085.43 g/mol
Exact Mass1084.61
IUPAC Name2-[3-[(3S,9S,15S,18S,22E,29S)-18-amino-15-[[3-(2-methylpropyl)phenyl]methyl]-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacont-22-ene-6,1'-cyclobutane]-3-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)C3(CCC3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cccc(CC(C)C)c3)NC(=O)[C@@H](N)CCC/C=C/CCCNC(=O)[C@@H]3CCCN3C2=O)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C57H84N10O9S/c1-35(2)31-39-19-14-20-40(32-39)33-44-53(72)67-30-17-24-46(67)51(70)64-57(25-18-26-57)54(73)63-43(52(71)66-29-16-23-45(66)50(69)60-27-13-11-9-8-10-12-21-42(58)49(68)62-44)22-15-28-61-55(59)65-77(74,75)48-37(4)36(3)47-41(38(48)5)34-56(6,7)76-47/h8-9,14,19-20,32,35,42-46H,10-13,15-18,21-31,33-34,58H2,1-7H3,(H,60,69)(H,62,68)(H,63,73)(H,64,70)(H3,59,61,65)/b9-8+/t42-,43-,44-,45-,46-/m0/s1
InChIKeyXYJHAUAIYCGIDV-ATQORVNBSA-N
XLogP4.09
TPSA276.82 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.43
LogP ≤ 54.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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 2-[3-[(3S,9S,15S,18S,22E,29S)-18-amino-15-[[3-(2-methylpropyl)phenyl]methyl]-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacont-22-ene-6,1'-cyclobutane]-3-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine with MolForge

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Related Compounds

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
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
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 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
5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
CID 53396252
[(3S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-hydroxy-1-[(1-methylcyclopropyl)amino]-1-oxohexan-3-yl]azanium chloride
CID 164539434
2-[6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
CID 59270207
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;N-cyclohexylcyclohexanamine
CID 121233599
2-[3-[(3S,6S,9S,15S,29S)-15-benzyl-6-methyl-2,5,8,14,17,28-hexaoxo-1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontan-3-yl]propyl]guanidine
CID 71562655
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide
CID 122577394
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoic acid
CID 59105869
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S,9S,15S,18S,22E,29S)-18-amino-15-[[3-(2-methylpropyl)phenyl]methyl]-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacont-22-ene-6,1'-cyclobutane]-3-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?
The IUPAC name of 2-[3-[(3S,9S,15S,18S,22E,29S)-18-amino-15-[[3-(2-methylpropyl)phenyl]methyl]-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacont-22-ene-6,1'-cyclobutane]-3-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine (CID 71561584) is 2-[3-[(3S,9S,15S,18S,22E,29S)-18-amino-15-[[3-(2-methylpropyl)phenyl]methyl]-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacont-22-ene-6,1'-cyclobutane]-3-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine.
What is the SMILES notation for 2-[3-[(3S,9S,15S,18S,22E,29S)-18-amino-15-[[3-(2-methylpropyl)phenyl]methyl]-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacont-22-ene-6,1'-cyclobutane]-3-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?
The canonical SMILES for 2-[3-[(3S,9S,15S,18S,22E,29S)-18-amino-15-[[3-(2-methylpropyl)phenyl]methyl]-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacont-22-ene-6,1'-cyclobutane]-3-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)C3(CCC3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cccc(CC(C)C)c3)NC(=O)[C@@H](N)CCC/C=C/CCCNC(=O)[C@@H]3CCCN3C2=O)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of 2-[3-[(3S,9S,15S,18S,22E,29S)-18-amino-15-[[3-(2-methylpropyl)phenyl]methyl]-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacont-22-ene-6,1'-cyclobutane]-3-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?
The InChIKey is XYJHAUAIYCGIDV-ATQORVNBSA-N. The full InChI is InChI=1S/C57H84N10O9S/c1-35(2)31-39-19-14-20-40(32-39)33-44-53(72)67-30-17-24-46(67)51(70)64-57(25-18-26-57)54(73)63-43(52(71)66-29-16-23-45(66)50(69)60-27-13-11-9-8-10-12-21-42(58)49(68)62-44)22-15-28-61-55(59)65-77(74,75)48-37(4)36(3)47-41(38(48)5)34-56(6,7)76-47/h8-9,14,19-20,32,35,42-46H,10-13,15-18,21-31,33-34,58H2,1-7H3,(H,60,69)(H,62,68)(H,63,73)(H,64,70)(H3,59,61,65)/b9-8+/t42-,43-,44-,45-,46-/m0/s1.
What are the key properties of 2-[3-[(3S,9S,15S,18S,22E,29S)-18-amino-15-[[3-(2-methylpropyl)phenyl]methyl]-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacont-22-ene-6,1'-cyclobutane]-3-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?
2-[3-[(3S,9S,15S,18S,22E,29S)-18-amino-15-[[3-(2-methylpropyl)phenyl]methyl]-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacont-22-ene-6,1'-cyclobutane]-3-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine has a molecular weight of 1085.43 g/mol, XLogP of 4.09, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S,9S,15S,18S,22E,29S)-18-amino-15-[[3-(2-methylpropyl)phenyl]methyl]-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacont-22-ene-6,1'-cyclobutane]-3-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine is sourced from PubChem (CID 71561584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).