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

C38H48N10O6 — CID 66810856

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

[(2S)-2-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-1-(carboxyamino)-1-oxobutan-2-yl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]butanoyl]carbamic acid (PubChem CID 66810856) has the molecular formula C38H48N10O6 and a molecular weight of 740.87 g/mol. Its IUPAC name is [(2S)-2-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-1-(carboxyamino)-1-oxobutan-2-yl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]butanoyl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-2-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-1-(carboxyamino)-1-oxobutan-2-yl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]butanoyl]carbamic acid
• PubChem CID: 66810856
• Molecular Formula: C38H48N10O6
• Molecular Weight: 740.87 g/mol
• Exact Mass: 740.38
• IUPAC Name: [(2S)-2-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-1-(carboxyamino)-1-oxobutan-2-yl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]butanoyl]carbamic acid
• SMILES: CC[C@@H](C(=O)NC(=O)O)N1[C@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCN(C)N6[C@@H](CC)C(=O)NC(=O)O)[nH]5)c(C)c4C)cc3)[nH]2)CCN1C
• InChI: InChI=1S/C38H48N10O6/c1-7-29(35(49)43-37(51)52)47-31(15-17-45(47)5)33-39-19-27(41-33)24-11-9-23(10-12-24)25-13-14-26(22(4)21(25)3)28-20-40-34(42-28)32-16-18-46(6)48(32)30(8-2)36(50)44-38(53)54/h9-14,19-20,29-32H,7-8,15-18H2,1-6H3,(H,39,41)(H,40,42)(H,43,49)(H,44,50)(H,51,52)(H,53,54)/t29-,30-,31-,32-/m0/s1
• InChIKey: FEOYZDHYJBUGMS-YDPTYEFTSA-N
• XLogP: 5.08
• TPSA: 203.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.87
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-1-(carboxyamino)-1-oxobutan-2-yl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]butanoyl]carbamic acid (CID 66810856) is [(2S)-2-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-1-(carboxyamino)-1-oxobutan-2-yl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]butanoyl]carbamic acid.

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

The canonical SMILES for [(2S)-2-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-1-(carboxyamino)-1-oxobutan-2-yl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]butanoyl]carbamic acid is CC[C@@H](C(=O)NC(=O)O)N1[C@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCN(C)N6[C@@H](CC)C(=O)NC(=O)O)[nH]5)c(C)c4C)cc3)[nH]2)CCN1C.

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

The InChIKey is FEOYZDHYJBUGMS-YDPTYEFTSA-N. The full InChI is InChI=1S/C38H48N10O6/c1-7-29(35(49)43-37(51)52)47-31(15-17-45(47)5)33-39-19-27(41-33)24-11-9-23(10-12-24)25-13-14-26(22(4)21(25)3)28-20-40-34(42-28)32-16-18-46(6)48(32)30(8-2)36(50)44-38(53)54/h9-14,19-20,29-32H,7-8,15-18H2,1-6H3,(H,39,41)(H,40,42)(H,43,49)(H,44,50)(H,51,52)(H,53,54)/t29-,30-,31-,32-/m0/s1.

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

[(2S)-2-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-1-(carboxyamino)-1-oxobutan-2-yl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]butanoyl]carbamic acid has a molecular weight of 740.87 g/mol, XLogP of 5.08, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-1-(carboxyamino)-1-oxobutan-2-yl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]butanoyl]carbamic acid is sourced from PubChem (CID 66810856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).