[(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C39H48Cl2N10O6 — CID 90254915

About [(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 90254915) has the molecular formula C39H48Cl2N10O6 and a molecular weight of 823.78 g/mol. Its IUPAC name is [(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 90254915
• Molecular Formula: C39H48Cl2N10O6
• Molecular Weight: 823.78 g/mol
• Exact Mass: 822.31
• IUPAC Name: [(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H](c2nc(-c3ccc(-c4ccc(-c5nc([C@@H]6CCN(C)N6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5Cl)cc4)cc3)c(Cl)[nH]2)CCN1C)C(C)C
• InChI: InChI=1S/C39H48Cl2N10O6/c1-20(2)28(44-38(54)55)36(52)50-26(16-18-48(50)5)34-42-30(32(40)46-34)24-12-8-22(9-13-24)23-10-14-25(15-11-23)31-33(41)47-35(43-31)27-17-19-49(6)51(27)37(53)29(21(3)4)45-39(56)57-7/h8-15,20-21,26-29,44H,16-19H2,1-7H3,(H,42,46)(H,43,47)(H,45,56)(H,54,55)/t26-,27-,28-,29-/m0/s1
• InChIKey: FZKNUUGCIWFYMY-DZUOILHNSA-N
• XLogP: 6.35
• TPSA: 192.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.78
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 90254915) is [(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1[C@H](c2nc(-c3ccc(-c4ccc(-c5nc([C@@H]6CCN(C)N6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5Cl)cc4)cc3)c(Cl)[nH]2)CCN1C)C(C)C.

What is the InChIKey of [(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is FZKNUUGCIWFYMY-DZUOILHNSA-N. The full InChI is InChI=1S/C39H48Cl2N10O6/c1-20(2)28(44-38(54)55)36(52)50-26(16-18-48(50)5)34-42-30(32(40)46-34)24-12-8-22(9-13-24)23-10-14-25(15-11-23)31-33(41)47-35(43-31)27-17-19-49(6)51(27)37(53)29(21(3)4)45-39(56)57-7/h8-15,20-21,26-29,44H,16-19H2,1-7H3,(H,42,46)(H,43,47)(H,45,56)(H,54,55)/t26-,27-,28-,29-/m0/s1.

What are the key properties of [(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 823.78 g/mol, XLogP of 6.35, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 90254915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).