[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

C40H56N6O6S — CID 67407179

About [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67407179) has the molecular formula C40H56N6O6S and a molecular weight of 748.99 g/mol. Its IUPAC name is [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67407179
• Molecular Formula: C40H56N6O6S
• Molecular Weight: 748.99 g/mol
• Exact Mass: 748.40
• IUPAC Name: [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: CCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)C)N1CCN(Cc2cnc(C)s2)C1=O
• InChI: InChI=1S/C40H56N6O6S/c1-8-26(2)34(46-20-19-45(38(46)50)25-31-24-41-27(3)53-31)36(48)42-30(21-28-15-11-9-12-16-28)23-33(47)32(22-29-17-13-10-14-18-29)43-37(49)35(40(4,5)6)44(7)39(51)52/h9-18,24,26,30,32-35,47H,8,19-23,25H2,1-7H3,(H,42,48)(H,43,49)(H,51,52)/t26?,30-,32-,33-,34-,35+/m0/s1
• InChIKey: GVQDAXWTLXOWRC-AZUIBCOFSA-N
• XLogP: 5.33
• TPSA: 155.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.99
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67407179) is [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is CCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)C)N1CCN(Cc2cnc(C)s2)C1=O.

What is the InChIKey of [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is GVQDAXWTLXOWRC-AZUIBCOFSA-N. The full InChI is InChI=1S/C40H56N6O6S/c1-8-26(2)34(46-20-19-45(38(46)50)25-31-24-41-27(3)53-31)36(48)42-30(21-28-15-11-9-12-16-28)23-33(47)32(22-29-17-13-10-14-18-29)43-37(49)35(40(4,5)6)44(7)39(51)52/h9-18,24,26,30,32-35,47H,8,19-23,25H2,1-7H3,(H,42,48)(H,43,49)(H,51,52)/t26?,30-,32-,33-,34-,35+/m0/s1.

What are the key properties of [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 748.99 g/mol, XLogP of 5.33, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67407179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).