[(2S,3S)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3S)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

C37H44N8O8 — CID 69079287

About [(2S,3S)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3S)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

[(2S,3S)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3S)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (PubChem CID 69079287) has the molecular formula C37H44N8O8 and a molecular weight of 728.81 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3S)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3S)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3S)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 69079287
• Molecular Formula: C37H44N8O8
• Molecular Weight: 728.81 g/mol
• Exact Mass: 728.33
• IUPAC Name: [(2S,3S)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3S)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)[C@H](C)O)[nH]4)cc3)cc2)[nH]1)[C@H](C)O
• InChI: InChI=1S/C37H44N8O8/c1-20(46)30(42-36(50)51)34(48)44-16-4-6-28(44)32-38-18-26(40-32)24-12-8-22(9-13-24)23-10-14-25(15-11-23)27-19-39-33(41-27)29-7-5-17-45(29)35(49)31(21(2)47)43-37(52)53-3/h8-15,18-21,28-31,42,46-47H,4-7,16-17H2,1-3H3,(H,38,40)(H,39,41)(H,43,52)(H,50,51)/t20-,21-,28-,29?,30-,31-/m0/s1
• InChIKey: JTARYEFHTXUFJN-NTEAUTEQSA-N
• XLogP: 3.58
• TPSA: 226.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.81
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3S)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S,3S)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3S)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (CID 69079287) is [(2S,3S)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3S)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3S)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3S)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3S)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3S)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)[C@H](C)O)[nH]4)cc3)cc2)[nH]1)[C@H](C)O.

What is the InChIKey of [(2S,3S)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3S)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The InChIKey is JTARYEFHTXUFJN-NTEAUTEQSA-N. The full InChI is InChI=1S/C37H44N8O8/c1-20(46)30(42-36(50)51)34(48)44-16-4-6-28(44)32-38-18-26(40-32)24-12-8-22(9-13-24)23-10-14-25(15-11-23)27-19-39-33(41-27)29-7-5-17-45(29)35(49)31(21(2)47)43-37(52)53-3/h8-15,18-21,28-31,42,46-47H,4-7,16-17H2,1-3H3,(H,38,40)(H,39,41)(H,43,52)(H,50,51)/t20-,21-,28-,29?,30-,31-/m0/s1.

What are the key properties of [(2S,3S)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3S)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

[(2S,3S)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3S)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 728.81 g/mol, XLogP of 3.58, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3S)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 69079287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).