(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide

C40H51N7O6S2 — CID 87193676

About (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide

(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide (PubChem CID 87193676) has the molecular formula C40H51N7O6S2 and a molecular weight of 790.03 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide
• PubChem CID: 87193676
• Molecular Formula: C40H51N7O6S2
• Molecular Weight: 790.03 g/mol
• Exact Mass: 789.33
• IUPAC Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide
• SMILES: Cc1ccc(-c2nc(CN3CCN([C@H](C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc(/C=N/O)cc4)C(C)(C)C)C3=O)cs2)cn1
• InChI: InChI=1S/C40H51N7O6S2/c1-27(2)23-46(55(52,53)33-16-13-30(14-17-33)21-42-51)25-35(48)34(20-29-10-8-7-9-11-29)44-37(49)36(40(4,5)6)47-19-18-45(39(47)50)24-32-26-54-38(43-32)31-15-12-28(3)41-22-31/h7-17,21-22,26-27,34-36,48,51H,18-20,23-25H2,1-6H3,(H,44,49)/b42-21+/t34-,35+,36+/m0/s1
• InChIKey: XCCOHJNBMMEBHU-AKDBYDJVSA-N
• XLogP: 5.41
• TPSA: 168.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.03
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide?

The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide (CID 87193676) is (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide is Cc1ccc(-c2nc(CN3CCN([C@H](C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc(/C=N/O)cc4)C(C)(C)C)C3=O)cs2)cn1.

What is the InChIKey of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide?

The InChIKey is XCCOHJNBMMEBHU-AKDBYDJVSA-N. The full InChI is InChI=1S/C40H51N7O6S2/c1-27(2)23-46(55(52,53)33-16-13-30(14-17-33)21-42-51)25-35(48)34(20-29-10-8-7-9-11-29)44-37(49)36(40(4,5)6)47-19-18-45(39(47)50)24-32-26-54-38(43-32)31-15-12-28(3)41-22-31/h7-17,21-22,26-27,34-36,48,51H,18-20,23-25H2,1-6H3,(H,44,49)/b42-21+/t34-,35+,36+/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide?

(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide has a molecular weight of 790.03 g/mol, XLogP of 5.41, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 87193676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).