3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-1,3-thiazol-2-yl]propanoic acid;ethane

C29H41N5O4S2 — CID 142376190

IUPAC3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-1,3-thiazol-2-yl]propanoic acid;ethane
SMILESCC.CCN(N)c1ccc(C(c2nc(CN3CCOc4ccccc4S3=O)c(C)s2)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C27H35N5O4S2.C2H6/c1-6-32(29)20-12-11-18(16(2)24(20)28)23(27(4,5)26(33)34)25-30-19(17(3)37-25)15-31-13-14-36-21-9-7-8-10-22(21)38(31)35;1-2/h7-12,23H,6,13-15,28-29H2,1-5H3,(H,33,34);1-2H3
InChIKeyDFBMAMBTJLMCOD-UHFFFAOYSA-N
MW587.81 g/mol
LogP5.23
Rot. Bonds8

About 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-1,3-thiazol-2-yl]propanoic acid;ethane

3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-1,3-thiazol-2-yl]propanoic acid;ethane (PubChem CID 142376190) has the molecular formula C29H41N5O4S2 and a molecular weight of 587.81 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-1,3-thiazol-2-yl]propanoic acid;ethane.

Molecular Properties

Compound Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-1,3-thiazol-2-yl]propanoic acid;ethane
PubChem CID142376190
Molecular FormulaC29H41N5O4S2
Molecular Weight587.81 g/mol
Exact Mass587.26
IUPAC Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-1,3-thiazol-2-yl]propanoic acid;ethane
SMILESCC.CCN(N)c1ccc(C(c2nc(CN3CCOc4ccccc4S3=O)c(C)s2)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C27H35N5O4S2.C2H6/c1-6-32(29)20-12-11-18(16(2)24(20)28)23(27(4,5)26(33)34)25-30-19(17(3)37-25)15-31-13-14-36-21-9-7-8-10-22(21)38(31)35;1-2/h7-12,23H,6,13-15,28-29H2,1-5H3,(H,33,34);1-2H3
InChIKeyDFBMAMBTJLMCOD-UHFFFAOYSA-N
XLogP5.23
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-1,3-thiazol-2-yl]propanoic acid;ethane?
The IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-1,3-thiazol-2-yl]propanoic acid;ethane (CID 142376190) is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-1,3-thiazol-2-yl]propanoic acid;ethane.
What is the SMILES notation for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-1,3-thiazol-2-yl]propanoic acid;ethane?
The canonical SMILES for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-1,3-thiazol-2-yl]propanoic acid;ethane is CC.CCN(N)c1ccc(C(c2nc(CN3CCOc4ccccc4S3=O)c(C)s2)C(C)(C)C(=O)O)c(C)c1N.
What is the InChIKey of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-1,3-thiazol-2-yl]propanoic acid;ethane?
The InChIKey is DFBMAMBTJLMCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S2.C2H6/c1-6-32(29)20-12-11-18(16(2)24(20)28)23(27(4,5)26(33)34)25-30-19(17(3)37-25)15-31-13-14-36-21-9-7-8-10-22(21)38(31)35;1-2/h7-12,23H,6,13-15,28-29H2,1-5H3,(H,33,34);1-2H3.
What are the key properties of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-1,3-thiazol-2-yl]propanoic acid;ethane?
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-1,3-thiazol-2-yl]propanoic acid;ethane has a molecular weight of 587.81 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-1,3-thiazol-2-yl]propanoic acid;ethane is sourced from PubChem (CID 142376190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).