N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide

C35H44N6O7S2 — CID 140559455

About N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide

N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide (PubChem CID 140559455) has the molecular formula C35H44N6O7S2 and a molecular weight of 724.91 g/mol. Its IUPAC name is N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide
• PubChem CID: 140559455
• Molecular Formula: C35H44N6O7S2
• Molecular Weight: 724.91 g/mol
• Exact Mass: 724.27
• IUPAC Name: N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide
• SMILES: Cc1nc(CN2C(=O)CN(C(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC3CCC3)S(=O)(=O)c3ccc(/C=N/O)cc3)C(C)C)C2=O)cs1
• InChI: InChI=1S/C35H44N6O7S2/c1-23(2)33(41-21-32(43)40(35(41)45)19-28-22-49-24(3)37-28)34(44)38-30(16-25-8-5-4-6-9-25)31(42)20-39(18-27-10-7-11-27)50(47,48)29-14-12-26(13-15-29)17-36-46/h4-6,8-9,12-15,17,22-23,27,30-31,33,42,46H,7,10-11,16,18-21H2,1-3H3,(H,38,44)/b36-17+/t30-,31+,33?/m0/s1
• InChIKey: HNEDQELXDQCXAU-TTZUBIQJSA-N
• XLogP: 3.63
• TPSA: 172.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.91
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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 N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

The IUPAC name of N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide (CID 140559455) is N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide.

What is the SMILES notation for N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

The canonical SMILES for N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide is Cc1nc(CN2C(=O)CN(C(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC3CCC3)S(=O)(=O)c3ccc(/C=N/O)cc3)C(C)C)C2=O)cs1.

What is the InChIKey of N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

The InChIKey is HNEDQELXDQCXAU-TTZUBIQJSA-N. The full InChI is InChI=1S/C35H44N6O7S2/c1-23(2)33(41-21-32(43)40(35(41)45)19-28-22-49-24(3)37-28)34(44)38-30(16-25-8-5-4-6-9-25)31(42)20-39(18-27-10-7-11-27)50(47,48)29-14-12-26(13-15-29)17-36-46/h4-6,8-9,12-15,17,22-23,27,30-31,33,42,46H,7,10-11,16,18-21H2,1-3H3,(H,38,44)/b36-17+/t30-,31+,33?/m0/s1.

What are the key properties of N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide has a molecular weight of 724.91 g/mol, XLogP of 3.63, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 140559455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).