3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[5-methyl-6-[(1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-2-pyridinyl]propanoic acid

C29H35N5O5S — CID 146413170

IUPAC3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[5-methyl-6-[(1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-2-pyridinyl]propanoic acid
SMILESCCN(N)c1ccc(C(CC(=O)O)c2ccc(C)c(CN3CC4(COC4)Oc4ccccc4S3=O)n2)c(C)c1N
InChIInChI=1S/C29H35N5O5S/c1-4-34(31)24-12-10-20(19(3)28(24)30)21(13-27(35)36)22-11-9-18(2)23(32-22)14-33-15-29(16-38-17-29)39-25-7-5-6-8-26(25)40(33)37/h5-12,21H,4,13-17,30-31H2,1-3H3,(H,35,36)
InChIKeyRHKSDIYISRJBBT-UHFFFAOYSA-N
MW565.70 g/mol
LogP3.27
Rot. Bonds8

About 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[5-methyl-6-[(1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-2-pyridinyl]propanoic acid

3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[5-methyl-6-[(1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-2-pyridinyl]propanoic acid (PubChem CID 146413170) has the molecular formula C29H35N5O5S and a molecular weight of 565.70 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[5-methyl-6-[(1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[5-methyl-6-[(1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-2-pyridinyl]propanoic acid
PubChem CID146413170
Molecular FormulaC29H35N5O5S
Molecular Weight565.70 g/mol
Exact Mass565.24
IUPAC Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[5-methyl-6-[(1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-2-pyridinyl]propanoic acid
SMILESCCN(N)c1ccc(C(CC(=O)O)c2ccc(C)c(CN3CC4(COC4)Oc4ccccc4S3=O)n2)c(C)c1N
InChIInChI=1S/C29H35N5O5S/c1-4-34(31)24-12-10-20(19(3)28(24)30)21(13-27(35)36)22-11-9-18(2)23(32-22)14-33-15-29(16-38-17-29)39-25-7-5-6-8-26(25)40(33)37/h5-12,21H,4,13-17,30-31H2,1-3H3,(H,35,36)
InChIKeyRHKSDIYISRJBBT-UHFFFAOYSA-N
XLogP3.27
TPSA144.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 53.27
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]-3-[5-methyl-6-[(1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[5-methyl-6-[(1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-2-pyridinyl]propanoic acid (CID 146413170) is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[5-methyl-6-[(1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[5-methyl-6-[(1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[5-methyl-6-[(1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-2-pyridinyl]propanoic acid is CCN(N)c1ccc(C(CC(=O)O)c2ccc(C)c(CN3CC4(COC4)Oc4ccccc4S3=O)n2)c(C)c1N.
What is the InChIKey of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[5-methyl-6-[(1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-2-pyridinyl]propanoic acid?
The InChIKey is RHKSDIYISRJBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5S/c1-4-34(31)24-12-10-20(19(3)28(24)30)21(13-27(35)36)22-11-9-18(2)23(32-22)14-33-15-29(16-38-17-29)39-25-7-5-6-8-26(25)40(33)37/h5-12,21H,4,13-17,30-31H2,1-3H3,(H,35,36).
What are the key properties of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[5-methyl-6-[(1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-2-pyridinyl]propanoic acid?
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[5-methyl-6-[(1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-2-pyridinyl]propanoic acid has a molecular weight of 565.70 g/mol, XLogP of 3.27, 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]-3-[5-methyl-6-[(1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 146413170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).