(3R)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5,5-trimethylhexanamide

C27H34N4O3S — CID 93100232

About (3R)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5,5-trimethylhexanamide

(3R)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5,5-trimethylhexanamide (PubChem CID 93100232) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5,5-trimethylhexanamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5,5-trimethylhexanamide
• PubChem CID: 93100232
• Molecular Formula: C27H34N4O3S
• Molecular Weight: 494.66 g/mol
• Exact Mass: 494.24
• IUPAC Name: (3R)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5,5-trimethylhexanamide
• SMILES: COc1cccc(-c2nnc(NC(=O)[C@H](Cc3ccccc3)NC(=O)C[C@H](C)CC(C)(C)C)s2)c1
• InChI: InChI=1S/C27H34N4O3S/c1-18(17-27(2,3)4)14-23(32)28-22(15-19-10-7-6-8-11-19)24(33)29-26-31-30-25(35-26)20-12-9-13-21(16-20)34-5/h6-13,16,18,22H,14-15,17H2,1-5H3,(H,28,32)(H,29,31,33)/t18-,22-/m0/s1
• InChIKey: PRMAWEBWVUJEMH-AVRDEDQJSA-N
• XLogP: 5.34
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.66
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5,5-trimethylhexanamide?

The IUPAC name of (3R)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5,5-trimethylhexanamide (CID 93100232) is (3R)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5,5-trimethylhexanamide.

What is the SMILES notation for (3R)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5,5-trimethylhexanamide?

The canonical SMILES for (3R)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5,5-trimethylhexanamide is COc1cccc(-c2nnc(NC(=O)[C@H](Cc3ccccc3)NC(=O)C[C@H](C)CC(C)(C)C)s2)c1.

What is the InChIKey of (3R)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5,5-trimethylhexanamide?

The InChIKey is PRMAWEBWVUJEMH-AVRDEDQJSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-18(17-27(2,3)4)14-23(32)28-22(15-19-10-7-6-8-11-19)24(33)29-26-31-30-25(35-26)20-12-9-13-21(16-20)34-5/h6-13,16,18,22H,14-15,17H2,1-5H3,(H,28,32)(H,29,31,33)/t18-,22-/m0/s1.

What are the key properties of (3R)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5,5-trimethylhexanamide?

(3R)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5,5-trimethylhexanamide has a molecular weight of 494.66 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 93100232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).