3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid

C30H37FN4O3S — CID 135142254

IUPAC3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
SMILESCCN(N)c1ccc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(F)cc4S3=O)c2)c(C)c1N
InChIInChI=1S/C30H37FN4O3S/c1-5-35(33)27-11-10-25(20(4)30(27)32)26(15-29(36)37)21-7-6-19(3)23(13-21)17-34-16-18(2)12-22-8-9-24(31)14-28(22)39(34)38/h6-11,13-14,18,26H,5,12,15-17,32-33H2,1-4H3,(H,36,37)/t18-,26?,39?/m0/s1
InChIKeyPDAAGFVLMCBMPD-ORHZKBDLSA-N
MW552.72 g/mol
LogP5.05
Rot. Bonds8

About 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid

3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid (PubChem CID 135142254) has the molecular formula C30H37FN4O3S and a molecular weight of 552.72 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
PubChem CID135142254
Molecular FormulaC30H37FN4O3S
Molecular Weight552.72 g/mol
Exact Mass552.26
IUPAC Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
SMILESCCN(N)c1ccc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(F)cc4S3=O)c2)c(C)c1N
InChIInChI=1S/C30H37FN4O3S/c1-5-35(33)27-11-10-25(20(4)30(27)32)26(15-29(36)37)21-7-6-19(3)23(13-21)17-34-16-18(2)12-22-8-9-24(31)14-28(22)39(34)38/h6-11,13-14,18,26H,5,12,15-17,32-33H2,1-4H3,(H,36,37)/t18-,26?,39?/m0/s1
InChIKeyPDAAGFVLMCBMPD-ORHZKBDLSA-N
XLogP5.05
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid (CID 135142254) is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid is CCN(N)c1ccc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(F)cc4S3=O)c2)c(C)c1N.
What is the InChIKey of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
The InChIKey is PDAAGFVLMCBMPD-ORHZKBDLSA-N. The full InChI is InChI=1S/C30H37FN4O3S/c1-5-35(33)27-11-10-25(20(4)30(27)32)26(15-29(36)37)21-7-6-19(3)23(13-21)17-34-16-18(2)12-22-8-9-24(31)14-28(22)39(34)38/h6-11,13-14,18,26H,5,12,15-17,32-33H2,1-4H3,(H,36,37)/t18-,26?,39?/m0/s1.
What are the key properties of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid has a molecular weight of 552.72 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 135142254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).