N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide

C32H35BrClN5O8S — CID 135640118

IUPACN-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide
SMILESCOCn1nc(Br)nc1NCCNC(=O)CC(C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(SC)cc1
InChIInChI=1S/C32H35BrClN5O8S/c1-16-12-20(40)24(28(42)32(16)29(43)25-21(45-3)14-22(46-4)26(34)27(25)47-32)19(17-6-8-18(48-5)9-7-17)13-23(41)35-10-11-36-31-37-30(33)38-39(31)15-44-2/h6-9,14,16,19,42H,10-13,15H2,1-5H3,(H,35,41)(H,36,37,38)/t16-,19?,32+/m1/s1
InChIKeyDSCKGCZECFSKOA-UBOAEFFUSA-N
MW765.08 g/mol
LogP5.17
Rot. Bonds13

About N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide

N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide (PubChem CID 135640118) has the molecular formula C32H35BrClN5O8S and a molecular weight of 765.08 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound NameN-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide
PubChem CID135640118
Molecular FormulaC32H35BrClN5O8S
Molecular Weight765.08 g/mol
Exact Mass763.11
IUPAC NameN-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide
SMILESCOCn1nc(Br)nc1NCCNC(=O)CC(C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(SC)cc1
InChIInChI=1S/C32H35BrClN5O8S/c1-16-12-20(40)24(28(42)32(16)29(43)25-21(45-3)14-22(46-4)26(34)27(25)47-32)19(17-6-8-18(48-5)9-7-17)13-23(41)35-10-11-36-31-37-30(33)38-39(31)15-44-2/h6-9,14,16,19,42H,10-13,15H2,1-5H3,(H,35,41)(H,36,37,38)/t16-,19?,32+/m1/s1
InChIKeyDSCKGCZECFSKOA-UBOAEFFUSA-N
XLogP5.17
TPSA163.13 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.08
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide?
The IUPAC name of N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide (CID 135640118) is N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide.
What is the SMILES notation for N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide?
The canonical SMILES for N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide is COCn1nc(Br)nc1NCCNC(=O)CC(C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(SC)cc1.
What is the InChIKey of N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide?
The InChIKey is DSCKGCZECFSKOA-UBOAEFFUSA-N. The full InChI is InChI=1S/C32H35BrClN5O8S/c1-16-12-20(40)24(28(42)32(16)29(43)25-21(45-3)14-22(46-4)26(34)27(25)47-32)19(17-6-8-18(48-5)9-7-17)13-23(41)35-10-11-36-31-37-30(33)38-39(31)15-44-2/h6-9,14,16,19,42H,10-13,15H2,1-5H3,(H,35,41)(H,36,37,38)/t16-,19?,32+/m1/s1.
What are the key properties of N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide?
N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide has a molecular weight of 765.08 g/mol, XLogP of 5.17, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 135640118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).