methyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate

C37H42N4O9S — CID 134554627

IUPACmethyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate
SMILESCCC(=O)SC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)OC)N(C)C(=O)Oc1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C37H42N4O9S/c1-6-32(42)51-21-29(33(43)39-28(35(45)47-5)13-9-10-18-38)41(4)36(46)48-23-15-17-27-31(20-23)49-30-19-22(40(2)3)14-16-26(30)37(27)25-12-8-7-11-24(25)34(44)50-37/h7-8,11-12,14-17,19-20,28-29H,6,9-10,13,18,21,38H2,1-5H3,(H,39,43)/t28-,29-,37?/m0/s1
InChIKeyNAHXCRDJSCKFNE-KDDHFQHMSA-N
MW718.83 g/mol
LogP4.58
Rot. Bonds13

About methyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate

methyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate (PubChem CID 134554627) has the molecular formula C37H42N4O9S and a molecular weight of 718.83 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate
PubChem CID134554627
Molecular FormulaC37H42N4O9S
Molecular Weight718.83 g/mol
Exact Mass718.27
IUPAC Namemethyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate
SMILESCCC(=O)SC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)OC)N(C)C(=O)Oc1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C37H42N4O9S/c1-6-32(42)51-21-29(33(43)39-28(35(45)47-5)13-9-10-18-38)41(4)36(46)48-23-15-17-27-31(20-23)49-30-19-22(40(2)3)14-16-26(30)37(27)25-12-8-7-11-24(25)34(44)50-37/h7-8,11-12,14-17,19-20,28-29H,6,9-10,13,18,21,38H2,1-5H3,(H,39,43)/t28-,29-,37?/m0/s1
InChIKeyNAHXCRDJSCKFNE-KDDHFQHMSA-N
XLogP4.58
TPSA166.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.83
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate with MolForge

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Related Compounds

bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate
CID 153370334
tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620200
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide
CID 126580660
(2S)-2,6-diaminohexanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;isothiocyanic acid
CID 174188593
ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate
CID 152940275
3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21242146
tert-butyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620196
2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate
CID 23597653
6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 165388684

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate (CID 134554627) is methyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate is CCC(=O)SC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)OC)N(C)C(=O)Oc1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of methyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate?
The InChIKey is NAHXCRDJSCKFNE-KDDHFQHMSA-N. The full InChI is InChI=1S/C37H42N4O9S/c1-6-32(42)51-21-29(33(43)39-28(35(45)47-5)13-9-10-18-38)41(4)36(46)48-23-15-17-27-31(20-23)49-30-19-22(40(2)3)14-16-26(30)37(27)25-12-8-7-11-24(25)34(44)50-37/h7-8,11-12,14-17,19-20,28-29H,6,9-10,13,18,21,38H2,1-5H3,(H,39,43)/t28-,29-,37?/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate?
methyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate has a molecular weight of 718.83 g/mol, XLogP of 4.58, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate is sourced from PubChem (CID 134554627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).