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

C38H53N5O8S — CID 176993282

IUPACethyl 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
SMILESCCOC(=O)CC(c1ccc(C)c(CN2CCOc3cc(OCCOCCNC(=O)OC(C)(C)C)ccc3S2)c1)c1cc(N)c(N(C)N)c(OC)c1
InChIInChI=1S/C38H53N5O8S/c1-8-48-35(44)23-30(27-20-31(39)36(42(6)40)33(21-27)46-7)26-10-9-25(2)28(19-26)24-43-14-16-50-32-22-29(11-12-34(32)52-43)49-18-17-47-15-13-41-37(45)51-38(3,4)5/h9-12,19-22,30H,8,13-18,23-24,39-40H2,1-7H3,(H,41,45)
InChIKeyPZLHZQIHKGBJPF-UHFFFAOYSA-N
MW739.94 g/mol
LogP5.80
Rot. Bonds16

About 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

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 (PubChem CID 176993282) has the molecular formula C38H53N5O8S and a molecular weight of 739.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID176993282
Molecular FormulaC38H53N5O8S
Molecular Weight739.94 g/mol
Exact Mass739.36
IUPAC Nameethyl 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
SMILESCCOC(=O)CC(c1ccc(C)c(CN2CCOc3cc(OCCOCCNC(=O)OC(C)(C)C)ccc3S2)c1)c1cc(N)c(N(C)N)c(OC)c1
InChIInChI=1S/C38H53N5O8S/c1-8-48-35(44)23-30(27-20-31(39)36(42(6)40)33(21-27)46-7)26-10-9-25(2)28(19-26)24-43-14-16-50-32-22-29(11-12-34(32)52-43)49-18-17-47-15-13-41-37(45)51-38(3,4)5/h9-12,19-22,30H,8,13-18,23-24,39-40H2,1-7H3,(H,41,45)
InChIKeyPZLHZQIHKGBJPF-UHFFFAOYSA-N
XLogP5.80
TPSA160.07 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.94
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate with MolForge

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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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CC(c1ccc(C)c(CN2CCOc3cc(OCCOCCNC(=O)OC(C)(C)C)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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate?
The InChIKey is PZLHZQIHKGBJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N5O8S/c1-8-48-35(44)23-30(27-20-31(39)36(42(6)40)33(21-27)46-7)26-10-9-25(2)28(19-26)24-43-14-16-50-32-22-29(11-12-34(32)52-43)49-18-17-47-15-13-41-37(45)51-38(3,4)5/h9-12,19-22,30H,8,13-18,23-24,39-40H2,1-7H3,(H,41,45).
What are the key properties of 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?
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 has a molecular weight of 739.94 g/mol, XLogP of 5.80, 16 rotatable bonds, 3 hydrogen bond donors, and 13 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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 176993282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).