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

C36H42Cl2N10O6 — CID 66810825

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

[(2S)-1-[(5S)-5-[4-[4-[4-[2-[(3S)-2-[(2S)-2-(carboxyamino)butanoyl]-1-methylpyrazolidin-3-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (PubChem CID 66810825) has the molecular formula C36H42Cl2N10O6 and a molecular weight of 781.70 g/mol. Its IUPAC name is [(2S)-1-[(5S)-5-[4-[4-[4-[2-[(3S)-2-[(2S)-2-(carboxyamino)butanoyl]-1-methylpyrazolidin-3-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(5S)-5-[4-[4-[4-[2-[(3S)-2-[(2S)-2-(carboxyamino)butanoyl]-1-methylpyrazolidin-3-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 66810825
• Molecular Formula: C36H42Cl2N10O6
• Molecular Weight: 781.70 g/mol
• Exact Mass: 780.27
• IUPAC Name: [(2S)-1-[(5S)-5-[4-[4-[4-[2-[(3S)-2-[(2S)-2-(carboxyamino)butanoyl]-1-methylpyrazolidin-3-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• SMILES: CC[C@H](NC(=O)O)C(=O)N1[C@H](c2nc(-c3ccc(-c4ccc(-c5nc([C@@H]6CCN(C)N6C(=O)[C@H](CC)NC(=O)O)[nH]c5Cl)cc4)cc3)c(Cl)[nH]2)CCN1C
• InChI: InChI=1S/C36H42Cl2N10O6/c1-5-23(39-35(51)52)33(49)47-25(15-17-45(47)3)31-41-27(29(37)43-31)21-11-7-19(8-12-21)20-9-13-22(14-10-20)28-30(38)44-32(42-28)26-16-18-46(4)48(26)34(50)24(6-2)40-36(53)54/h7-14,23-26,39-40H,5-6,15-18H2,1-4H3,(H,41,43)(H,42,44)(H,51,52)(H,53,54)/t23-,24-,25-,26-/m0/s1
• InChIKey: DGTGFYYQPXQICY-CQJMVLFOSA-N
• XLogP: 5.77
• TPSA: 203.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.70
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[(5S)-5-[4-[4-[4-[2-[(3S)-2-[(2S)-2-(carboxyamino)butanoyl]-1-methylpyrazolidin-3-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (CID 66810825) is [(2S)-1-[(5S)-5-[4-[4-[4-[2-[(3S)-2-[(2S)-2-(carboxyamino)butanoyl]-1-methylpyrazolidin-3-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

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

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

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

The InChIKey is DGTGFYYQPXQICY-CQJMVLFOSA-N. The full InChI is InChI=1S/C36H42Cl2N10O6/c1-5-23(39-35(51)52)33(49)47-25(15-17-45(47)3)31-41-27(29(37)43-31)21-11-7-19(8-12-21)20-9-13-22(14-10-20)28-30(38)44-32(42-28)26-16-18-46(4)48(26)34(50)24(6-2)40-36(53)54/h7-14,23-26,39-40H,5-6,15-18H2,1-4H3,(H,41,43)(H,42,44)(H,51,52)(H,53,54)/t23-,24-,25-,26-/m0/s1.

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

[(2S)-1-[(5S)-5-[4-[4-[4-[2-[(3S)-2-[(2S)-2-(carboxyamino)butanoyl]-1-methylpyrazolidin-3-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 781.70 g/mol, XLogP of 5.77, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(5S)-5-[4-[4-[4-[2-[(3S)-2-[(2S)-2-(carboxyamino)butanoyl]-1-methylpyrazolidin-3-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 66810825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).