1-[(R)-[[N'-[2-(2-benzofuran-4-yl)ethyl]carbamimidoyl]amino]-[(1S,3R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-2-methylguanidine

C45H68N6O4 — CID 162872020

IUPAC1-[(R)-[[N'-[2-(2-benzofuran-4-yl)ethyl]carbamimidoyl]amino]-[(1S,3R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-2-methylguanidine
SMILESC=C1C[C@@]2(CC[C@@H](CC[C@@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@@H]1CC[C@H]([C@H](N/C(N)=N/C)N/C(N)=N/CCc2cccc3cocc23)C1
InChIInChI=1S/C45H68N6O4/c1-28-22-44(18-12-29(23-44)13-19-45(53)16-6-9-34(52)24-45)39-43(3,55-39)17-14-37-35(28)25-42(37,2)33-11-10-31(21-33)38(50-40(46)48-4)51-41(47)49-20-15-30-7-5-8-32-26-54-27-36(30)32/h5,7-8,26-27,29,31,33-35,37-39,52-53H,1,6,9-25H2,2-4H3,(H3,46,48,50)(H3,47,49,51)/t29-,31-,33+,34-,35+,37+,38+,39+,42+,43+,44+,45-/m0/s1
InChIKeyFXWPCNFEVHMIRP-LSPLDWKOSA-N
MW757.08 g/mol
LogP6.93
Rot. Bonds10

About 1-[(R)-[[N'-[2-(2-benzofuran-4-yl)ethyl]carbamimidoyl]amino]-[(1S,3R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-2-methylguanidine

1-[(R)-[[N'-[2-(2-benzofuran-4-yl)ethyl]carbamimidoyl]amino]-[(1S,3R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-2-methylguanidine (PubChem CID 162872020) has the molecular formula C45H68N6O4 and a molecular weight of 757.08 g/mol. Its IUPAC name is 1-[(R)-[[N'-[2-(2-benzofuran-4-yl)ethyl]carbamimidoyl]amino]-[(1S,3R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(R)-[[N'-[2-(2-benzofuran-4-yl)ethyl]carbamimidoyl]amino]-[(1S,3R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-2-methylguanidine
PubChem CID162872020
Molecular FormulaC45H68N6O4
Molecular Weight757.08 g/mol
Exact Mass756.53
IUPAC Name1-[(R)-[[N'-[2-(2-benzofuran-4-yl)ethyl]carbamimidoyl]amino]-[(1S,3R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-2-methylguanidine
SMILESC=C1C[C@@]2(CC[C@@H](CC[C@@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@@H]1CC[C@H]([C@H](N/C(N)=N/C)N/C(N)=N/CCc2cccc3cocc23)C1
InChIInChI=1S/C45H68N6O4/c1-28-22-44(18-12-29(23-44)13-19-45(53)16-6-9-34(52)24-45)39-43(3,55-39)17-14-37-35(28)25-42(37,2)33-11-10-31(21-33)38(50-40(46)48-4)51-41(47)49-20-15-30-7-5-8-32-26-54-27-36(30)32/h5,7-8,26-27,29,31,33-35,37-39,52-53H,1,6,9-25H2,2-4H3,(H3,46,48,50)(H3,47,49,51)/t29-,31-,33+,34-,35+,37+,38+,39+,42+,43+,44+,45-/m0/s1
InChIKeyFXWPCNFEVHMIRP-LSPLDWKOSA-N
XLogP6.93
TPSA166.95 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.08
LogP ≤ 56.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[[N'-[2-(2-benzofuran-4-yl)ethyl]carbamimidoyl]amino]-[(1S,3R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(R)-[[N'-[2-(2-benzofuran-4-yl)ethyl]carbamimidoyl]amino]-[(1S,3R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-2-methylguanidine (CID 162872020) is 1-[(R)-[[N'-[2-(2-benzofuran-4-yl)ethyl]carbamimidoyl]amino]-[(1S,3R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(R)-[[N'-[2-(2-benzofuran-4-yl)ethyl]carbamimidoyl]amino]-[(1S,3R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(R)-[[N'-[2-(2-benzofuran-4-yl)ethyl]carbamimidoyl]amino]-[(1S,3R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-2-methylguanidine is C=C1C[C@@]2(CC[C@@H](CC[C@@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@@H]1CC[C@H]([C@H](N/C(N)=N/C)N/C(N)=N/CCc2cccc3cocc23)C1.
What is the InChIKey of 1-[(R)-[[N'-[2-(2-benzofuran-4-yl)ethyl]carbamimidoyl]amino]-[(1S,3R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-2-methylguanidine?
The InChIKey is FXWPCNFEVHMIRP-LSPLDWKOSA-N. The full InChI is InChI=1S/C45H68N6O4/c1-28-22-44(18-12-29(23-44)13-19-45(53)16-6-9-34(52)24-45)39-43(3,55-39)17-14-37-35(28)25-42(37,2)33-11-10-31(21-33)38(50-40(46)48-4)51-41(47)49-20-15-30-7-5-8-32-26-54-27-36(30)32/h5,7-8,26-27,29,31,33-35,37-39,52-53H,1,6,9-25H2,2-4H3,(H3,46,48,50)(H3,47,49,51)/t29-,31-,33+,34-,35+,37+,38+,39+,42+,43+,44+,45-/m0/s1.
What are the key properties of 1-[(R)-[[N'-[2-(2-benzofuran-4-yl)ethyl]carbamimidoyl]amino]-[(1S,3R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-2-methylguanidine?
1-[(R)-[[N'-[2-(2-benzofuran-4-yl)ethyl]carbamimidoyl]amino]-[(1S,3R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-2-methylguanidine has a molecular weight of 757.08 g/mol, XLogP of 6.93, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[[N'-[2-(2-benzofuran-4-yl)ethyl]carbamimidoyl]amino]-[(1S,3R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-2-methylguanidine is sourced from PubChem (CID 162872020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).