(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-benzylsulfonyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide

C25H25N5O7S2 — CID 90845281

About (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-benzylsulfonyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide

(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-benzylsulfonyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide (PubChem CID 90845281) has the molecular formula C25H25N5O7S2 and a molecular weight of 571.64 g/mol. Its IUPAC name is (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-benzylsulfonyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-benzylsulfonyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide
• PubChem CID: 90845281
• Molecular Formula: C25H25N5O7S2
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.12
• IUPAC Name: (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-benzylsulfonyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide
• SMILES: CCCC(NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)Nc1ncc([N+](=O)[O-])s1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C25H25N5O7S2/c1-2-8-18(22(31)24-28-17-11-6-7-12-20(17)37-24)27-23(32)19(29-25-26-13-21(38-25)30(33)34)15-39(35,36)14-16-9-4-3-5-10-16/h3-7,9-13,18-19H,2,8,14-15H2,1H3,(H,26,29)(H,27,32)/t18?,19-/m0/s1
• InChIKey: DMIKDDSFWBKUAG-GGYWPGCISA-N
• XLogP: 3.76
• TPSA: 174.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-benzylsulfonyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide?

The IUPAC name of (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-benzylsulfonyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide (CID 90845281) is (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-benzylsulfonyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide.

What is the SMILES notation for (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-benzylsulfonyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide?

The canonical SMILES for (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-benzylsulfonyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide is CCCC(NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)Nc1ncc([N+](=O)[O-])s1)C(=O)c1nc2ccccc2o1.

What is the InChIKey of (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-benzylsulfonyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide?

The InChIKey is DMIKDDSFWBKUAG-GGYWPGCISA-N. The full InChI is InChI=1S/C25H25N5O7S2/c1-2-8-18(22(31)24-28-17-11-6-7-12-20(17)37-24)27-23(32)19(29-25-26-13-21(38-25)30(33)34)15-39(35,36)14-16-9-4-3-5-10-16/h3-7,9-13,18-19H,2,8,14-15H2,1H3,(H,26,29)(H,27,32)/t18?,19-/m0/s1.

What are the key properties of (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-benzylsulfonyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide?

(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-benzylsulfonyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide has a molecular weight of 571.64 g/mol, XLogP of 3.76, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-benzylsulfonyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide is sourced from PubChem (CID 90845281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).