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

C27H30N4O5 — CID 67494743

IUPAC4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C27H30N4O5/c1-16(2)23(30-27(35)36-3)25(32)31-14-4-5-22(31)24-28-15-21(29-24)19-10-6-17(7-11-19)18-8-12-20(13-9-18)26(33)34/h6-13,15-16,22-23H,4-5,14H2,1-3H3,(H,28,29)(H,30,35)(H,33,34)/t22-,23-/m0/s1
InChIKeyGSUPGJSDZRRIKZ-GOTSBHOMSA-N
MW490.56 g/mol
LogP4.49
Rot. Bonds7

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

4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid (PubChem CID 67494743) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid
PubChem CID67494743
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C27H30N4O5/c1-16(2)23(30-27(35)36-3)25(32)31-14-4-5-22(31)24-28-15-21(29-24)19-10-6-17(7-11-19)18-8-12-20(13-9-18)26(33)34/h6-13,15-16,22-23H,4-5,14H2,1-3H3,(H,28,29)(H,30,35)(H,33,34)/t22-,23-/m0/s1
InChIKeyGSUPGJSDZRRIKZ-GOTSBHOMSA-N
XLogP4.49
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid (CID 67494743) is 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid?
The InChIKey is GSUPGJSDZRRIKZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-16(2)23(30-27(35)36-3)25(32)31-14-4-5-22(31)24-28-15-21(29-24)19-10-6-17(7-11-19)18-8-12-20(13-9-18)26(33)34/h6-13,15-16,22-23H,4-5,14H2,1-3H3,(H,28,29)(H,30,35)(H,33,34)/t22-,23-/m0/s1.
What are the key properties of 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid?
4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid has a molecular weight of 490.56 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 67494743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).