2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoacetic acid

About 2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoacetic acid

2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoacetic acid (PubChem CID 156596762) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is 2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name	2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoacetic acid
PubChem CID	156596762
Molecular Formula	C28H30N4O6
Molecular Weight	518.57 g/mol
Exact Mass	518.22
IUPAC Name	2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoacetic acid
SMILES	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)C(=O)O)cc3)cc2)[nH]1)C(C)C
InChI	InChI=1S/C28H30N4O6/c1-16(2)23(31-28(37)38-3)26(34)32-14-4-5-22(32)25-29-15-21(30-25)19-10-6-17(7-11-19)18-8-12-20(13-9-18)24(33)27(35)36/h6-13,15-16,22-23H,4-5,14H2,1-3H3,(H,29,30)(H,31,37)(H,35,36)/t22-,23-/m0/s1
InChIKey	LSTGPXVWUDIVSH-GOTSBHOMSA-N
XLogP	4.06
TPSA	141.69 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoacetic acid?

The IUPAC name of 2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoacetic acid (CID 156596762) is 2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoacetic acid.

What is the SMILES notation for 2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoacetic acid?

The canonical SMILES for 2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoacetic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)C(=O)O)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of 2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoacetic acid?

The InChIKey is LSTGPXVWUDIVSH-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-16(2)23(31-28(37)38-3)26(34)32-14-4-5-22(32)25-29-15-21(30-25)19-10-6-17(7-11-19)18-8-12-20(13-9-18)24(33)27(35)36/h6-13,15-16,22-23H,4-5,14H2,1-3H3,(H,29,30)(H,31,37)(H,35,36)/t22-,23-/m0/s1.

What are the key properties of 2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoacetic acid?

2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoacetic acid has a molecular weight of 518.57 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 156596762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).