N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide

C34H39N3O5S — CID 100589605

About N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide

N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (PubChem CID 100589605) has the molecular formula C34H39N3O5S and a molecular weight of 601.77 g/mol. Its IUPAC name is N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
• PubChem CID: 100589605
• Molecular Formula: C34H39N3O5S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.26
• IUPAC Name: N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
• SMILES: Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C34H39N3O5S/c1-25-18-20-27(21-19-25)24-36(30(23-26-11-4-2-5-12-26)33(39)35-28-13-6-3-7-14-28)32(38)17-10-22-37-34(40)29-15-8-9-16-31(29)43(37,41)42/h2,4-5,8-9,11-12,15-16,18-21,28,30H,3,6-7,10,13-14,17,22-24H2,1H3,(H,35,39)/t30-/m1/s1
• InChIKey: XLGGYFXAHVLNHF-SSEXGKCCSA-N
• XLogP: 5.01
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

The IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (CID 100589605) is N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.

What is the SMILES notation for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

The canonical SMILES for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.

What is the InChIKey of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

The InChIKey is XLGGYFXAHVLNHF-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H39N3O5S/c1-25-18-20-27(21-19-25)24-36(30(23-26-11-4-2-5-12-26)33(39)35-28-13-6-3-7-14-28)32(38)17-10-22-37-34(40)29-15-8-9-16-31(29)43(37,41)42/h2,4-5,8-9,11-12,15-16,18-21,28,30H,3,6-7,10,13-14,17,22-24H2,1H3,(H,35,39)/t30-/m1/s1.

What are the key properties of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide has a molecular weight of 601.77 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 100589605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).