ethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-(2-piperidin-4-yloxyethoxy)-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate;methane

C37H53N5O6S — CID 176993253

IUPACethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-(2-piperidin-4-yloxyethoxy)-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate;methane
SMILESC.CCOC(=O)CC(c1ccc(C)c(CN2CCOc3cc(OCCOC4CCNCC4)ccc3S2)c1)c1cc(N)c(N(C)N)c(OC)c1
InChIInChI=1S/C36H49N5O6S.CH4/c1-5-44-35(42)22-30(26-19-31(37)36(40(3)38)33(20-26)43-4)25-7-6-24(2)27(18-25)23-41-14-15-47-32-21-29(8-9-34(32)48-41)46-17-16-45-28-10-12-39-13-11-28;/h6-9,18-21,28,30,39H,5,10-17,22-23,37-38H2,1-4H3;1H4
InChIKeyMLWDSWNMIANSQM-UHFFFAOYSA-N
MW695.93 g/mol
LogP5.67
Rot. Bonds14

About ethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-(2-piperidin-4-yloxyethoxy)-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate;methane

ethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-(2-piperidin-4-yloxyethoxy)-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate;methane (PubChem CID 176993253) has the molecular formula C37H53N5O6S and a molecular weight of 695.93 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-(2-piperidin-4-yloxyethoxy)-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate;methane.

Molecular Properties

Compound Nameethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-(2-piperidin-4-yloxyethoxy)-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate;methane
PubChem CID176993253
Molecular FormulaC37H53N5O6S
Molecular Weight695.93 g/mol
Exact Mass695.37
IUPAC Nameethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-(2-piperidin-4-yloxyethoxy)-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate;methane
SMILESC.CCOC(=O)CC(c1ccc(C)c(CN2CCOc3cc(OCCOC4CCNCC4)ccc3S2)c1)c1cc(N)c(N(C)N)c(OC)c1
InChIInChI=1S/C36H49N5O6S.CH4/c1-5-44-35(42)22-30(26-19-31(37)36(40(3)38)33(20-26)43-4)25-7-6-24(2)27(18-25)23-41-14-15-47-32-21-29(8-9-34(32)48-41)46-17-16-45-28-10-12-39-13-11-28;/h6-9,18-21,28,30,39H,5,10-17,22-23,37-38H2,1-4H3;1H4
InChIKeyMLWDSWNMIANSQM-UHFFFAOYSA-N
XLogP5.67
TPSA133.77 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.93
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-(2-piperidin-4-yloxyethoxy)-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate;methane with MolForge

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Related Compounds

ethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate
CID 176993282
3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[4-methyl-7-[2-[2-[(1-methylpyrrolidine-2-carbonyl)amino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
CID 176987542
3-[3-[[7-(5-acetamidopentyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid
CID 146312626
3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[phenoxy(propan-2-yl)amino]methyl]phenyl]propanoic acid
CID 144867470
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide
CID 166852276
4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine
CID 166852494
ethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 118170818
ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate
CID 162464541
3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid
CID 123775362
ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 167319788
ethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 95793020
1-butan-2-yl-4-(2-cyclopropyloxyethoxy)benzene
CID 166703301

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-(2-piperidin-4-yloxyethoxy)-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate;methane?
The IUPAC name of ethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-(2-piperidin-4-yloxyethoxy)-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate;methane (CID 176993253) is ethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-(2-piperidin-4-yloxyethoxy)-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate;methane.
What is the SMILES notation for ethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-(2-piperidin-4-yloxyethoxy)-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate;methane?
The canonical SMILES for ethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-(2-piperidin-4-yloxyethoxy)-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate;methane is C.CCOC(=O)CC(c1ccc(C)c(CN2CCOc3cc(OCCOC4CCNCC4)ccc3S2)c1)c1cc(N)c(N(C)N)c(OC)c1.
What is the InChIKey of ethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-(2-piperidin-4-yloxyethoxy)-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate;methane?
The InChIKey is MLWDSWNMIANSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O6S.CH4/c1-5-44-35(42)22-30(26-19-31(37)36(40(3)38)33(20-26)43-4)25-7-6-24(2)27(18-25)23-41-14-15-47-32-21-29(8-9-34(32)48-41)46-17-16-45-28-10-12-39-13-11-28;/h6-9,18-21,28,30,39H,5,10-17,22-23,37-38H2,1-4H3;1H4.
What are the key properties of ethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-(2-piperidin-4-yloxyethoxy)-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate;methane?
ethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-(2-piperidin-4-yloxyethoxy)-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate;methane has a molecular weight of 695.93 g/mol, XLogP of 5.67, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-(2-piperidin-4-yloxyethoxy)-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate;methane is sourced from PubChem (CID 176993253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).