(2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide

C33H43N5O8S2 — CID 66889728

About (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide

(2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (PubChem CID 66889728) has the molecular formula C33H43N5O8S2 and a molecular weight of 701.87 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
• PubChem CID: 66889728
• Molecular Formula: C33H43N5O8S2
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.26
• IUPAC Name: (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
• SMILES: CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCN(Cc2csc([N+](=O)[O-])c2)C1=O)S(=O)(=O)c1ccc(O)cc1
• InChI: InChI=1S/C33H43N5O8S2/c1-22(2)18-36(48(45,46)27-12-10-26(39)11-13-27)20-29(40)28(16-24-8-6-5-7-9-24)34-32(41)31(23(3)4)37-15-14-35(33(37)42)19-25-17-30(38(43)44)47-21-25/h5-13,17,21-23,28-29,31,39-40H,14-16,18-20H2,1-4H3,(H,34,41)/t28-,29-,31-/m0/s1
• InChIKey: QUOAZUPDXUYEFR-QMOZSOIISA-N
• XLogP: 4.06
• TPSA: 173.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.87
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?

The IUPAC name of (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (CID 66889728) is (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide.

What is the SMILES notation for (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?

The canonical SMILES for (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide is CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCN(Cc2csc([N+](=O)[O-])c2)C1=O)S(=O)(=O)c1ccc(O)cc1.

What is the InChIKey of (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?

The InChIKey is QUOAZUPDXUYEFR-QMOZSOIISA-N. The full InChI is InChI=1S/C33H43N5O8S2/c1-22(2)18-36(48(45,46)27-12-10-26(39)11-13-27)20-29(40)28(16-24-8-6-5-7-9-24)34-32(41)31(23(3)4)37-15-14-35(33(37)42)19-25-17-30(38(43)44)47-21-25/h5-13,17,21-23,28-29,31,39-40H,14-16,18-20H2,1-4H3,(H,34,41)/t28-,29-,31-/m0/s1.

What are the key properties of (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?

(2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide has a molecular weight of 701.87 g/mol, XLogP of 4.06, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 66889728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).