[(2S,3S)-1-[2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamic acid

C43H56N8O6S — CID 68687084

About [(2S,3S)-1-[2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamic acid

[(2S,3S)-1-[2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 68687084) has the molecular formula C43H56N8O6S and a molecular weight of 813.04 g/mol. Its IUPAC name is [(2S,3S)-1-[2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3S)-1-[2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamic acid
• PubChem CID: 68687084
• Molecular Formula: C43H56N8O6S
• Molecular Weight: 813.04 g/mol
• Exact Mass: 812.40
• IUPAC Name: [(2S,3S)-1-[2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)O)C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2csc(C)n2)C1=O)C(C)(C)C
• InChI: InChI=1S/C43H56N8O6S/c1-7-28(2)37(47-41(55)56)39(53)48-50(24-31-16-18-32(19-17-31)34-15-11-12-20-44-34)26-36(52)35(23-30-13-9-8-10-14-30)46-40(54)38(43(4,5)6)51-22-21-49(42(51)57)25-33-27-58-29(3)45-33/h8-20,27-28,35-38,47,52H,7,21-26H2,1-6H3,(H,46,54)(H,48,53)(H,55,56)/t28-,35-,36-,37-,38+/m0/s1
• InChIKey: XXDYPVZHRRQDRH-RFBWUNFQSA-N
• XLogP: 5.47
• TPSA: 180.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.04
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamic acid?

The IUPAC name of [(2S,3S)-1-[2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamic acid (CID 68687084) is [(2S,3S)-1-[2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3S)-1-[2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3S)-1-[2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamic acid is CC[C@H](C)[C@H](NC(=O)O)C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2csc(C)n2)C1=O)C(C)(C)C.

What is the InChIKey of [(2S,3S)-1-[2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamic acid?

The InChIKey is XXDYPVZHRRQDRH-RFBWUNFQSA-N. The full InChI is InChI=1S/C43H56N8O6S/c1-7-28(2)37(47-41(55)56)39(53)48-50(24-31-16-18-32(19-17-31)34-15-11-12-20-44-34)26-36(52)35(23-30-13-9-8-10-14-30)46-40(54)38(43(4,5)6)51-22-21-49(42(51)57)25-33-27-58-29(3)45-33/h8-20,27-28,35-38,47,52H,7,21-26H2,1-6H3,(H,46,54)(H,48,53)(H,55,56)/t28-,35-,36-,37-,38+/m0/s1.

What are the key properties of [(2S,3S)-1-[2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamic acid?

[(2S,3S)-1-[2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 813.04 g/mol, XLogP of 5.47, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-1-[2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 68687084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).