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

C36H51N7O7S2 — CID 140559438

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

N-[(2S,3R)-4-[[3-(ethylcarbamoylamino)-4-hydroxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (PubChem CID 140559438) has the molecular formula C36H51N7O7S2 and a molecular weight of 757.98 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[3-(ethylcarbamoylamino)-4-hydroxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[3-(ethylcarbamoylamino)-4-hydroxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
• PubChem CID: 140559438
• Molecular Formula: C36H51N7O7S2
• Molecular Weight: 757.98 g/mol
• Exact Mass: 757.33
• IUPAC Name: N-[(2S,3R)-4-[[3-(ethylcarbamoylamino)-4-hydroxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
• SMILES: CCNC(=O)Nc1cc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(C(C)C)N2CCN(Cc3csc(C)n3)C2=O)ccc1O
• InChI: InChI=1S/C36H51N7O7S2/c1-7-37-35(47)40-30-18-28(13-14-31(30)44)52(49,50)42(19-23(2)3)21-32(45)29(17-26-11-9-8-10-12-26)39-34(46)33(24(4)5)43-16-15-41(36(43)48)20-27-22-51-25(6)38-27/h8-14,18,22-24,29,32-33,44-45H,7,15-17,19-21H2,1-6H3,(H,39,46)(H2,37,40,47)/t29-,32+,33?/m0/s1
• InChIKey: MVSJRSYOAFHOIQ-SIQJLRTJSA-N
• XLogP: 4.00
• TPSA: 184.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.98
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[3-(ethylcarbamoylamino)-4-hydroxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?

The IUPAC name of N-[(2S,3R)-4-[[3-(ethylcarbamoylamino)-4-hydroxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (CID 140559438) is N-[(2S,3R)-4-[[3-(ethylcarbamoylamino)-4-hydroxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide.

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

The canonical SMILES for N-[(2S,3R)-4-[[3-(ethylcarbamoylamino)-4-hydroxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide is CCNC(=O)Nc1cc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(C(C)C)N2CCN(Cc3csc(C)n3)C2=O)ccc1O.

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

The InChIKey is MVSJRSYOAFHOIQ-SIQJLRTJSA-N. The full InChI is InChI=1S/C36H51N7O7S2/c1-7-37-35(47)40-30-18-28(13-14-31(30)44)52(49,50)42(19-23(2)3)21-32(45)29(17-26-11-9-8-10-12-26)39-34(46)33(24(4)5)43-16-15-41(36(43)48)20-27-22-51-25(6)38-27/h8-14,18,22-24,29,32-33,44-45H,7,15-17,19-21H2,1-6H3,(H,39,46)(H2,37,40,47)/t29-,32+,33?/m0/s1.

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

N-[(2S,3R)-4-[[3-(ethylcarbamoylamino)-4-hydroxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide has a molecular weight of 757.98 g/mol, XLogP of 4.00, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[3-(ethylcarbamoylamino)-4-hydroxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 140559438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).