[4-[[3-[(2S,3S)-1-[[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl-propan-2-ylcarbamic acid

C41H57N7O8S2 — CID 87454665

About [4-[[3-[(2S,3S)-1-[[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl-propan-2-ylcarbamic acid

[4-[[3-[(2S,3S)-1-[[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl-propan-2-ylcarbamic acid (PubChem CID 87454665) has the molecular formula C41H57N7O8S2 and a molecular weight of 840.08 g/mol. Its IUPAC name is [4-[[3-[(2S,3S)-1-[[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl-propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: [4-[[3-[(2S,3S)-1-[[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl-propan-2-ylcarbamic acid
• PubChem CID: 87454665
• Molecular Formula: C41H57N7O8S2
• Molecular Weight: 840.08 g/mol
• Exact Mass: 839.37
• IUPAC Name: [4-[[3-[(2S,3S)-1-[[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl-propan-2-ylcarbamic acid
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CCN(Cc2csc(CN(C(=O)O)C(C)C)n2)C1=O
• InChI: InChI=1S/C41H57N7O8S2/c1-5-29(4)38(47-20-19-45(40(47)51)24-33-27-57-37(43-33)26-48(28(2)3)41(52)53)39(50)44-35(21-30-11-7-6-8-12-30)36(49)25-46(23-32-13-9-10-14-32)58(55,56)34-17-15-31(16-18-34)22-42-54/h6-8,11-12,15-18,22,27-29,32,35-36,38,49,54H,5,9-10,13-14,19-21,23-26H2,1-4H3,(H,44,50)(H,52,53)/b42-22+/t29-,35-,36+,38-/m0/s1
• InChIKey: PBBOVSLNKBGJFR-OMGUDYJMSA-N
• XLogP: 5.46
• TPSA: 196.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.08
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
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 [4-[[3-[(2S,3S)-1-[[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl-propan-2-ylcarbamic acid?

The IUPAC name of [4-[[3-[(2S,3S)-1-[[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl-propan-2-ylcarbamic acid (CID 87454665) is [4-[[3-[(2S,3S)-1-[[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl-propan-2-ylcarbamic acid.

What is the SMILES notation for [4-[[3-[(2S,3S)-1-[[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl-propan-2-ylcarbamic acid?

The canonical SMILES for [4-[[3-[(2S,3S)-1-[[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl-propan-2-ylcarbamic acid is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CCN(Cc2csc(CN(C(=O)O)C(C)C)n2)C1=O.

What is the InChIKey of [4-[[3-[(2S,3S)-1-[[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl-propan-2-ylcarbamic acid?

The InChIKey is PBBOVSLNKBGJFR-OMGUDYJMSA-N. The full InChI is InChI=1S/C41H57N7O8S2/c1-5-29(4)38(47-20-19-45(40(47)51)24-33-27-57-37(43-33)26-48(28(2)3)41(52)53)39(50)44-35(21-30-11-7-6-8-12-30)36(49)25-46(23-32-13-9-10-14-32)58(55,56)34-17-15-31(16-18-34)22-42-54/h6-8,11-12,15-18,22,27-29,32,35-36,38,49,54H,5,9-10,13-14,19-21,23-26H2,1-4H3,(H,44,50)(H,52,53)/b42-22+/t29-,35-,36+,38-/m0/s1.

What are the key properties of [4-[[3-[(2S,3S)-1-[[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl-propan-2-ylcarbamic acid?

[4-[[3-[(2S,3S)-1-[[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl-propan-2-ylcarbamic acid has a molecular weight of 840.08 g/mol, XLogP of 5.46, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[(2S,3S)-1-[[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl-propan-2-ylcarbamic acid is sourced from PubChem (CID 87454665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).