[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid

C40H47N9O5S — CID 122639988

About [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid (PubChem CID 122639988) has the molecular formula C40H47N9O5S and a molecular weight of 765.94 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid
• PubChem CID: 122639988
• Molecular Formula: C40H47N9O5S
• Molecular Weight: 765.94 g/mol
• Exact Mass: 765.34
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@@H](Cc1cscn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C[C@@H](NC(=O)O)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C40H47N9O5S/c1-24(2)33(46-39(51)52)21-48-16-4-6-34(48)36-41-19-31(44-36)27-12-8-25(9-13-27)26-10-14-28(15-11-26)32-20-42-37(45-32)35-7-5-17-49(35)38(50)30(47-40(53)54-3)18-29-22-55-23-43-29/h8-15,19-20,22-24,30,33-35,46H,4-7,16-18,21H2,1-3H3,(H,41,44)(H,42,45)(H,47,53)(H,51,52)/t30-,33+,34-,35-/m0/s1
• InChIKey: GKGUQPLGKOLZCS-SSRLIOFZSA-N
• XLogP: 6.65
• TPSA: 181.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.94
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid (CID 122639988) is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid.

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

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid is COC(=O)N[C@@H](Cc1cscn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C[C@@H](NC(=O)O)C(C)C)[nH]4)cc3)cc2)[nH]1.

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

The InChIKey is GKGUQPLGKOLZCS-SSRLIOFZSA-N. The full InChI is InChI=1S/C40H47N9O5S/c1-24(2)33(46-39(51)52)21-48-16-4-6-34(48)36-41-19-31(44-36)27-12-8-25(9-13-27)26-10-14-28(15-11-26)32-20-42-37(45-32)35-7-5-17-49(35)38(50)30(47-40(53)54-3)18-29-22-55-23-43-29/h8-15,19-20,22-24,30,33-35,46H,4-7,16-18,21H2,1-3H3,(H,41,44)(H,42,45)(H,47,53)(H,51,52)/t30-,33+,34-,35-/m0/s1.

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

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid has a molecular weight of 765.94 g/mol, XLogP of 6.65, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid is sourced from PubChem (CID 122639988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).