(2S,3S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanamide

C40H52N6O6S2 — CID 66891558

About (2S,3S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanamide

(2S,3S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanamide (PubChem CID 66891558) has the molecular formula C40H52N6O6S2 and a molecular weight of 777.03 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanamide
• PubChem CID: 66891558
• Molecular Formula: C40H52N6O6S2
• Molecular Weight: 777.03 g/mol
• Exact Mass: 776.34
• IUPAC Name: (2S,3S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanamide
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)(C)C)S(=O)(=O)c1ccc(OC)cc1)N1CCN(Cc2csc(-c3cccnc3)n2)C1=O
• InChI: InChI=1S/C40H52N6O6S2/c1-7-28(2)36(46-21-20-44(39(46)49)24-31-26-53-38(42-31)30-14-11-19-41-23-30)37(48)43-34(22-29-12-9-8-10-13-29)35(47)25-45(27-40(3,4)5)54(50,51)33-17-15-32(52-6)16-18-33/h8-19,23,26,28,34-36,47H,7,20-22,24-25,27H2,1-6H3,(H,43,48)/t28-,34-,35-,36-/m0/s1
• InChIKey: MTUWJABFQGQCPE-KNNPLYPDSA-N
• XLogP: 5.69
• TPSA: 145.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.03
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanamide?

The IUPAC name of (2S,3S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanamide (CID 66891558) is (2S,3S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanamide?

The canonical SMILES for (2S,3S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanamide is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)(C)C)S(=O)(=O)c1ccc(OC)cc1)N1CCN(Cc2csc(-c3cccnc3)n2)C1=O.

What is the InChIKey of (2S,3S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanamide?

The InChIKey is MTUWJABFQGQCPE-KNNPLYPDSA-N. The full InChI is InChI=1S/C40H52N6O6S2/c1-7-28(2)36(46-21-20-44(39(46)49)24-31-26-53-38(42-31)30-14-11-19-41-23-30)37(48)43-34(22-29-12-9-8-10-13-29)35(47)25-45(27-40(3,4)5)54(50,51)33-17-15-32(52-6)16-18-33/h8-19,23,26,28,34-36,47H,7,20-22,24-25,27H2,1-6H3,(H,43,48)/t28-,34-,35-,36-/m0/s1.

What are the key properties of (2S,3S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanamide?

(2S,3S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanamide has a molecular weight of 777.03 g/mol, XLogP of 5.69, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanamide is sourced from PubChem (CID 66891558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).