1-[(R)-[(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]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine

C43H68N6O3 — CID 162836334

IUPAC1-[(R)-[(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]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine
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/CCc2ccccc2)C1
InChIInChI=1S/C43H68N6O3/c1-28-24-42(20-14-30(25-42)15-21-43(51)18-8-11-33(50)26-43)37-41(3,52-37)19-16-35-34(28)27-40(35,2)32-13-12-31(23-32)36(48-38(44)46-4)49-39(45)47-22-17-29-9-6-5-7-10-29/h5-7,9-10,30-37,50-51H,1,8,11-27H2,2-4H3,(H3,44,46,48)(H3,45,47,49)/t30-,31-,32+,33-,34+,35+,36+,37+,40+,41+,42+,43-/m0/s1
InChIKeyYGTLQJGTDJNVKL-DNVNCRPVSA-N
MW717.06 g/mol
LogP6.18
Rot. Bonds10

About 1-[(R)-[(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]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine

1-[(R)-[(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]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine (PubChem CID 162836334) has the molecular formula C43H68N6O3 and a molecular weight of 717.06 g/mol. Its IUPAC name is 1-[(R)-[(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]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[(R)-[(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]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine
PubChem CID162836334
Molecular FormulaC43H68N6O3
Molecular Weight717.06 g/mol
Exact Mass716.54
IUPAC Name1-[(R)-[(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]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine
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/CCc2ccccc2)C1
InChIInChI=1S/C43H68N6O3/c1-28-24-42(20-14-30(25-42)15-21-43(51)18-8-11-33(50)26-43)37-41(3,52-37)19-16-35-34(28)27-40(35,2)32-13-12-31(23-32)36(48-38(44)46-4)49-39(45)47-22-17-29-9-6-5-7-10-29/h5-7,9-10,30-37,50-51H,1,8,11-27H2,2-4H3,(H3,44,46,48)(H3,45,47,49)/t30-,31-,32+,33-,34+,35+,36+,37+,40+,41+,42+,43-/m0/s1
InChIKeyYGTLQJGTDJNVKL-DNVNCRPVSA-N
XLogP6.18
TPSA153.81 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.06
LogP ≤ 56.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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'}

Analyze 1-[(R)-[(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]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[(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]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine?
The IUPAC name of 1-[(R)-[(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]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine (CID 162836334) is 1-[(R)-[(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]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-[(R)-[(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]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine?
The canonical SMILES for 1-[(R)-[(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]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine 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/CCc2ccccc2)C1.
What is the InChIKey of 1-[(R)-[(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]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine?
The InChIKey is YGTLQJGTDJNVKL-DNVNCRPVSA-N. The full InChI is InChI=1S/C43H68N6O3/c1-28-24-42(20-14-30(25-42)15-21-43(51)18-8-11-33(50)26-43)37-41(3,52-37)19-16-35-34(28)27-40(35,2)32-13-12-31(23-32)36(48-38(44)46-4)49-39(45)47-22-17-29-9-6-5-7-10-29/h5-7,9-10,30-37,50-51H,1,8,11-27H2,2-4H3,(H3,44,46,48)(H3,45,47,49)/t30-,31-,32+,33-,34+,35+,36+,37+,40+,41+,42+,43-/m0/s1.
What are the key properties of 1-[(R)-[(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]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine?
1-[(R)-[(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]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine has a molecular weight of 717.06 g/mol, XLogP of 6.18, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[(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]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine is sourced from PubChem (CID 162836334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).