N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide

C24H29N3O5S — CID 100646044

About N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide

N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (PubChem CID 100646044) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
• PubChem CID: 100646044
• Molecular Formula: C24H29N3O5S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.18
• IUPAC Name: N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
• SMILES: CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C24H29N3O5S/c1-17(2)25-23(29)18(3)26(16-19-10-5-4-6-11-19)22(28)14-9-15-27-24(30)20-12-7-8-13-21(20)33(27,31)32/h4-8,10-13,17-18H,9,14-16H2,1-3H3,(H,25,29)/t18-/m1/s1
• InChIKey: XNZPSSRCYPZEKT-GOSISDBHSA-N
• XLogP: 2.55
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

The IUPAC name of N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (CID 100646044) is N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.

What is the SMILES notation for N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

The canonical SMILES for N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

The InChIKey is XNZPSSRCYPZEKT-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-17(2)25-23(29)18(3)26(16-19-10-5-4-6-11-19)22(28)14-9-15-27-24(30)20-12-7-8-13-21(20)33(27,31)32/h4-8,10-13,17-18H,9,14-16H2,1-3H3,(H,25,29)/t18-/m1/s1.

What are the key properties of N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide has a molecular weight of 471.58 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 100646044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).