(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-(cyclopropylmethylsulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

C25H26N4O7S2 — CID 135423378

About (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-(cyclopropylmethylsulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-(cyclopropylmethylsulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (PubChem CID 135423378) has the molecular formula C25H26N4O7S2 and a molecular weight of 558.64 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-(cyclopropylmethylsulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-(cyclopropylmethylsulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
• PubChem CID: 135423378
• Molecular Formula: C25H26N4O7S2
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.12
• IUPAC Name: (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-(cyclopropylmethylsulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
• SMILES: CC[C@H](NC(=O)[C@H](CS(=O)(=O)CC1CC1)/N=C1\NS(=O)(=O)c2ccccc21)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C25H26N4O7S2/c1-2-17(22(30)25-28-18-8-4-5-9-20(18)36-25)27-24(31)19(14-37(32,33)13-15-11-12-15)26-23-16-7-3-6-10-21(16)38(34,35)29-23/h3-10,15,17,19H,2,11-14H2,1H3,(H,26,29)(H,27,31)/t17-,19-/m0/s1
• InChIKey: MMHQOLMBQJRPQC-HKUYNNGSSA-N
• XLogP: 1.84
• TPSA: 164.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-(cyclopropylmethylsulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?

The IUPAC name of (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-(cyclopropylmethylsulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (CID 135423378) is (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-(cyclopropylmethylsulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-(cyclopropylmethylsulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?

The canonical SMILES for (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-(cyclopropylmethylsulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is CC[C@H](NC(=O)[C@H](CS(=O)(=O)CC1CC1)/N=C1\NS(=O)(=O)c2ccccc21)C(=O)c1nc2ccccc2o1.

What is the InChIKey of (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-(cyclopropylmethylsulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?

The InChIKey is MMHQOLMBQJRPQC-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H26N4O7S2/c1-2-17(22(30)25-28-18-8-4-5-9-20(18)36-25)27-24(31)19(14-37(32,33)13-15-11-12-15)26-23-16-7-3-6-10-21(16)38(34,35)29-23/h3-10,15,17,19H,2,11-14H2,1H3,(H,26,29)(H,27,31)/t17-,19-/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-(cyclopropylmethylsulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?

(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-(cyclopropylmethylsulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide has a molecular weight of 558.64 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-(cyclopropylmethylsulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is sourced from PubChem (CID 135423378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).