(3R)-3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid

C29H38N4O4S2 — CID 142376186

IUPAC(3R)-3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid
SMILESCCN(N)c1ccc([C@@H](c2cc(CN3CCOc4ccccc4S3=O)c(C)s2)C(C)(C)C(=O)O)c(C)c1NC
InChIInChI=1S/C29H38N4O4S2/c1-7-33(30)22-13-12-21(18(2)27(22)31-6)26(29(4,5)28(34)35)24-16-20(19(3)38-24)17-32-14-15-37-23-10-8-9-11-25(23)39(32)36/h8-13,16,26,31H,7,14-15,17,30H2,1-6H3,(H,34,35)/t26-,39?/m0/s1
InChIKeyQBCFIRIWNGAMJH-APBQMGQJSA-N
MW570.78 g/mol
LogP5.27
Rot. Bonds9

About (3R)-3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid

(3R)-3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid (PubChem CID 142376186) has the molecular formula C29H38N4O4S2 and a molecular weight of 570.78 g/mol. Its IUPAC name is (3R)-3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid
PubChem CID142376186
Molecular FormulaC29H38N4O4S2
Molecular Weight570.78 g/mol
Exact Mass570.23
IUPAC Name(3R)-3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid
SMILESCCN(N)c1ccc([C@@H](c2cc(CN3CCOc4ccccc4S3=O)c(C)s2)C(C)(C)C(=O)O)c(C)c1NC
InChIInChI=1S/C29H38N4O4S2/c1-7-33(30)22-13-12-21(18(2)27(22)31-6)26(29(4,5)28(34)35)24-16-20(19(3)38-24)17-32-14-15-37-23-10-8-9-11-25(23)39(32)36/h8-13,16,26,31H,7,14-15,17,30H2,1-6H3,(H,34,35)/t26-,39?/m0/s1
InChIKeyQBCFIRIWNGAMJH-APBQMGQJSA-N
XLogP5.27
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid?
The IUPAC name of (3R)-3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid (CID 142376186) is (3R)-3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid.
What is the SMILES notation for (3R)-3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid?
The canonical SMILES for (3R)-3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid is CCN(N)c1ccc([C@@H](c2cc(CN3CCOc4ccccc4S3=O)c(C)s2)C(C)(C)C(=O)O)c(C)c1NC.
What is the InChIKey of (3R)-3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid?
The InChIKey is QBCFIRIWNGAMJH-APBQMGQJSA-N. The full InChI is InChI=1S/C29H38N4O4S2/c1-7-33(30)22-13-12-21(18(2)27(22)31-6)26(29(4,5)28(34)35)24-16-20(19(3)38-24)17-32-14-15-37-23-10-8-9-11-25(23)39(32)36/h8-13,16,26,31H,7,14-15,17,30H2,1-6H3,(H,34,35)/t26-,39?/m0/s1.
What are the key properties of (3R)-3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid?
(3R)-3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid has a molecular weight of 570.78 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 142376186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).