[(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-(ethylamino)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C39H54N8O8S — CID 68684364

About [(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-(ethylamino)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-(ethylamino)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68684364) has the molecular formula C39H54N8O8S and a molecular weight of 794.98 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-(ethylamino)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-(ethylamino)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 68684364
• Molecular Formula: C39H54N8O8S
• Molecular Weight: 794.98 g/mol
• Exact Mass: 794.38
• IUPAC Name: [(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-(ethylamino)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CCNC(=O)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)N1CCN(Cc2csc(C)n2)C1=O
• InChI: InChI=1S/C39H54N8O8S/c1-7-40-33(49)20-31(47-18-17-45(38(47)54)22-28-24-56-25(2)41-28)35(50)42-30(19-26-11-9-8-10-12-26)32(48)23-46(21-27-13-15-29(55-6)16-14-27)44-36(51)34(39(3,4)5)43-37(52)53/h8-16,24,30-32,34,43,48H,7,17-23H2,1-6H3,(H,40,49)(H,42,50)(H,44,51)(H,52,53)/t30-,31-,32-,34+/m0/s1
• InChIKey: PPFYSYBPMQNVDP-UQJYGFKOSA-N
• XLogP: 2.90
• TPSA: 205.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.98
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-(ethylamino)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-(ethylamino)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68684364) is [(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-(ethylamino)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-(ethylamino)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-(ethylamino)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CCNC(=O)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)N1CCN(Cc2csc(C)n2)C1=O.

What is the InChIKey of [(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-(ethylamino)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is PPFYSYBPMQNVDP-UQJYGFKOSA-N. The full InChI is InChI=1S/C39H54N8O8S/c1-7-40-33(49)20-31(47-18-17-45(38(47)54)22-28-24-56-25(2)41-28)35(50)42-30(19-26-11-9-8-10-12-26)32(48)23-46(21-27-13-15-29(55-6)16-14-27)44-36(51)34(39(3,4)5)43-37(52)53/h8-16,24,30-32,34,43,48H,7,17-23H2,1-6H3,(H,40,49)(H,42,50)(H,44,51)(H,52,53)/t30-,31-,32-,34+/m0/s1.

What are the key properties of [(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-(ethylamino)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-(ethylamino)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 794.98 g/mol, XLogP of 2.90, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-(ethylamino)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68684364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).