[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-(1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

C39H56N6O7S — CID 67407176

About [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-(1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-(1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67407176) has the molecular formula C39H56N6O7S and a molecular weight of 752.98 g/mol. Its IUPAC name is [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-(1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-(1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67407176
• Molecular Formula: C39H56N6O7S
• Molecular Weight: 752.98 g/mol
• Exact Mass: 752.39
• IUPAC Name: [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-(1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: CN(C(=O)O)[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCNS1(O)O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C39H56N6O7S/c1-38(2,3)33(44(7)37(49)50)35(47)42-29(23-27-16-18-28(19-17-27)30-15-11-12-20-40-30)25-32(46)31(24-26-13-9-8-10-14-26)43-36(48)34(39(4,5)6)45-22-21-41-53(45,51)52/h8-20,29,31-34,41,46,51-52H,21-25H2,1-7H3,(H,42,47)(H,43,48)(H,49,50)/t29-,31+,32+,33-,34-/m1/s1
• InChIKey: RBOADGCPUTZWOI-SSWJQGRHSA-N
• XLogP: 5.18
• TPSA: 187.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.98
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-(1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-(1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67407176) is [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-(1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-(1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-(1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is CN(C(=O)O)[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCNS1(O)O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-(1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is RBOADGCPUTZWOI-SSWJQGRHSA-N. The full InChI is InChI=1S/C39H56N6O7S/c1-38(2,3)33(44(7)37(49)50)35(47)42-29(23-27-16-18-28(19-17-27)30-15-11-12-20-40-30)25-32(46)31(24-26-13-9-8-10-14-26)43-36(48)34(39(4,5)6)45-22-21-41-53(45,51)52/h8-20,29,31-34,41,46,51-52H,21-25H2,1-7H3,(H,42,47)(H,43,48)(H,49,50)/t29-,31+,32+,33-,34-/m1/s1.

What are the key properties of [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-(1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-(1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 752.98 g/mol, XLogP of 5.18, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-(1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67407176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).