3-[3-amino-4-[amino(methyl)amino]-5-(difluoromethoxy)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid

C32H39F2N5O6S — CID 146413203

IUPAC3-[3-amino-4-[amino(methyl)amino]-5-(difluoromethoxy)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid
SMILESCc1ccc(C(c2cc(N)c(N(C)N)c(OC(F)F)c2)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1=O
InChIInChI=1S/C32H39F2N5O6S/c1-19-7-8-20(26(31(2,3)29(40)41)21-15-23(35)27(38(4)36)24(16-21)44-30(33)34)14-22(19)17-39-18-32(9-12-43-13-10-32)45-28-25(46(39)42)6-5-11-37-28/h5-8,11,14-16,26,30H,9-10,12-13,17-18,35-36H2,1-4H3,(H,40,41)
InChIKeyIOFJFJPFPSTQMI-UHFFFAOYSA-N
MW659.76 g/mol
LogP4.59
Rot. Bonds9

About 3-[3-amino-4-[amino(methyl)amino]-5-(difluoromethoxy)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid

3-[3-amino-4-[amino(methyl)amino]-5-(difluoromethoxy)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid (PubChem CID 146413203) has the molecular formula C32H39F2N5O6S and a molecular weight of 659.76 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-5-(difluoromethoxy)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(methyl)amino]-5-(difluoromethoxy)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid
PubChem CID146413203
Molecular FormulaC32H39F2N5O6S
Molecular Weight659.76 g/mol
Exact Mass659.26
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-5-(difluoromethoxy)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid
SMILESCc1ccc(C(c2cc(N)c(N(C)N)c(OC(F)F)c2)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1=O
InChIInChI=1S/C32H39F2N5O6S/c1-19-7-8-20(26(31(2,3)29(40)41)21-15-23(35)27(38(4)36)24(16-21)44-30(33)34)14-22(19)17-39-18-32(9-12-43-13-10-32)45-28-25(46(39)42)6-5-11-37-28/h5-8,11,14-16,26,30H,9-10,12-13,17-18,35-36H2,1-4H3,(H,40,41)
InChIKeyIOFJFJPFPSTQMI-UHFFFAOYSA-N
XLogP4.59
TPSA153.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.76
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146413154
2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid
CID 146413217
3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid
CID 146413379
(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 146372657
6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline
CID 146413376
2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146413279
3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 146372275
3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146413205
(3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[(8-fluoro-1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]propanoic acid
CID 146413274
1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine
CID 166852262
tert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate
CID 146413342
3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol
CID 146413047

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-5-(difluoromethoxy)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-5-(difluoromethoxy)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid (CID 146413203) is 3-[3-amino-4-[amino(methyl)amino]-5-(difluoromethoxy)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(methyl)amino]-5-(difluoromethoxy)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]-5-(difluoromethoxy)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid is Cc1ccc(C(c2cc(N)c(N(C)N)c(OC(F)F)c2)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1=O.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-5-(difluoromethoxy)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid?
The InChIKey is IOFJFJPFPSTQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N5O6S/c1-19-7-8-20(26(31(2,3)29(40)41)21-15-23(35)27(38(4)36)24(16-21)44-30(33)34)14-22(19)17-39-18-32(9-12-43-13-10-32)45-28-25(46(39)42)6-5-11-37-28/h5-8,11,14-16,26,30H,9-10,12-13,17-18,35-36H2,1-4H3,(H,40,41).
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-5-(difluoromethoxy)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid?
3-[3-amino-4-[amino(methyl)amino]-5-(difluoromethoxy)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 659.76 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(methyl)amino]-5-(difluoromethoxy)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 146413203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).