[(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

C44H57N7O6S — CID 67405702

About [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67405702) has the molecular formula C44H57N7O6S and a molecular weight of 812.05 g/mol. Its IUPAC name is [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67405702
• Molecular Formula: C44H57N7O6S
• Molecular Weight: 812.05 g/mol
• Exact Mass: 811.41
• IUPAC Name: [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: CN(C(=O)O)[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2csc(-c3cccnc3)n2)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C44H57N7O6S/c1-43(2,3)36(49(7)42(56)57)38(53)48-34(24-30-17-12-9-13-18-30)35(52)25-32(23-29-15-10-8-11-16-29)46-39(54)37(44(4,5)6)51-22-21-50(41(51)55)27-33-28-58-40(47-33)31-19-14-20-45-26-31/h8-20,26,28,32,34-37,52H,21-25,27H2,1-7H3,(H,46,54)(H,48,53)(H,56,57)/t32-,34-,35+,36+,37+/m0/s1
• InChIKey: OLYSEUBDRFCUCZ-DRFWTGFCSA-N
• XLogP: 6.09
• TPSA: 168.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.05
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67405702) is [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is CN(C(=O)O)[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2csc(-c3cccnc3)n2)C1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is OLYSEUBDRFCUCZ-DRFWTGFCSA-N. The full InChI is InChI=1S/C44H57N7O6S/c1-43(2,3)36(49(7)42(56)57)38(53)48-34(24-30-17-12-9-13-18-30)35(52)25-32(23-29-15-10-8-11-16-29)46-39(54)37(44(4,5)6)51-22-21-50(41(51)55)27-33-28-58-40(47-33)31-19-14-20-45-26-31/h8-20,26,28,32,34-37,52H,21-25,27H2,1-7H3,(H,46,54)(H,48,53)(H,56,57)/t32-,34-,35+,36+,37+/m0/s1.

What are the key properties of [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 812.05 g/mol, XLogP of 6.09, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67405702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).