methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-hydroxyphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C26H30N4O4 — CID 71579619

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-(4-hydroxyphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(O)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C26H30N4O4/c1-16(2)23(29-26(33)34-3)25(32)30-14-4-5-22(30)24-27-15-21(28-24)19-8-6-17(7-9-19)18-10-12-20(31)13-11-18/h6-13,15-16,22-23,31H,4-5,14H2,1-3H3,(H,27,28)(H,29,33)/t22-,23-/m0/s1
InChIKeyKPOLPGLLLIQQCZ-GOTSBHOMSA-N
MW462.55 g/mol
LogP4.49
Rot. Bonds6

About methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-hydroxyphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-hydroxyphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71579619) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-hydroxyphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-(4-hydroxyphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID71579619
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-(4-hydroxyphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(O)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C26H30N4O4/c1-16(2)23(29-26(33)34-3)25(32)30-14-4-5-22(30)24-27-15-21(28-24)19-8-6-17(7-9-19)18-10-12-20(31)13-11-18/h6-13,15-16,22-23,31H,4-5,14H2,1-3H3,(H,27,28)(H,29,33)/t22-,23-/m0/s1
InChIKeyKPOLPGLLLIQQCZ-GOTSBHOMSA-N
XLogP4.49
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-hydroxyphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-hydroxyphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-hydroxyphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71579619) is methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-hydroxyphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-hydroxyphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-hydroxyphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(O)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-hydroxyphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KPOLPGLLLIQQCZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-16(2)23(29-26(33)34-3)25(32)30-14-4-5-22(30)24-27-15-21(28-24)19-8-6-17(7-9-19)18-10-12-20(31)13-11-18/h6-13,15-16,22-23,31H,4-5,14H2,1-3H3,(H,27,28)(H,29,33)/t22-,23-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-hydroxyphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-hydroxyphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 462.55 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-hydroxyphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71579619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).