(2R)-2-[[(2S)-2-[[(4-tert-butylphenyl)-hydroxymethyl]amino]-3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoyl]amino]propanoic acid

C38H48N4O5S — CID 134203137

About (2R)-2-[[(2S)-2-[[(4-tert-butylphenyl)-hydroxymethyl]amino]-3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoyl]amino]propanoic acid

(2R)-2-[[(2S)-2-[[(4-tert-butylphenyl)-hydroxymethyl]amino]-3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 134203137) has the molecular formula C38H48N4O5S and a molecular weight of 672.89 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(4-tert-butylphenyl)-hydroxymethyl]amino]-3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(4-tert-butylphenyl)-hydroxymethyl]amino]-3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoyl]amino]propanoic acid
• PubChem CID: 134203137
• Molecular Formula: C38H48N4O5S
• Molecular Weight: 672.89 g/mol
• Exact Mass: 672.33
• IUPAC Name: (2R)-2-[[(2S)-2-[[(4-tert-butylphenyl)-hydroxymethyl]amino]-3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoyl]amino]propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2nnc(-c3ccc(C[C@H](NC(O)c4ccc(C(C)(C)C)cc4)C(=O)N[C@H](C)C(=O)O)cc3)s2)cc1
• InChI: InChI=1S/C38H48N4O5S/c1-6-7-8-9-10-23-47-31-21-17-29(18-22-31)36-42-41-35(48-36)28-13-11-26(12-14-28)24-32(34(44)39-25(2)37(45)46)40-33(43)27-15-19-30(20-16-27)38(3,4)5/h11-22,25,32-33,40,43H,6-10,23-24H2,1-5H3,(H,39,44)(H,45,46)/t25-,32+,33?/m1/s1
• InChIKey: BWAWUNFYRRJPLT-PMZDHDIQSA-N
• XLogP: 7.30
• TPSA: 133.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.89
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(4-tert-butylphenyl)-hydroxymethyl]amino]-3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(4-tert-butylphenyl)-hydroxymethyl]amino]-3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 134203137) is (2R)-2-[[(2S)-2-[[(4-tert-butylphenyl)-hydroxymethyl]amino]-3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(4-tert-butylphenyl)-hydroxymethyl]amino]-3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(4-tert-butylphenyl)-hydroxymethyl]amino]-3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoyl]amino]propanoic acid is CCCCCCCOc1ccc(-c2nnc(-c3ccc(C[C@H](NC(O)c4ccc(C(C)(C)C)cc4)C(=O)N[C@H](C)C(=O)O)cc3)s2)cc1.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(4-tert-butylphenyl)-hydroxymethyl]amino]-3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoyl]amino]propanoic acid?

The InChIKey is BWAWUNFYRRJPLT-PMZDHDIQSA-N. The full InChI is InChI=1S/C38H48N4O5S/c1-6-7-8-9-10-23-47-31-21-17-29(18-22-31)36-42-41-35(48-36)28-13-11-26(12-14-28)24-32(34(44)39-25(2)37(45)46)40-33(43)27-15-19-30(20-16-27)38(3,4)5/h11-22,25,32-33,40,43H,6-10,23-24H2,1-5H3,(H,39,44)(H,45,46)/t25-,32+,33?/m1/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(4-tert-butylphenyl)-hydroxymethyl]amino]-3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoyl]amino]propanoic acid?

(2R)-2-[[(2S)-2-[[(4-tert-butylphenyl)-hydroxymethyl]amino]-3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 672.89 g/mol, XLogP of 7.30, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(4-tert-butylphenyl)-hydroxymethyl]amino]-3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 134203137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).