methyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate

C28H33N3O3 — CID 158412869

IUPACmethyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CN(c2ccccc2)C[C@H]1C1=NC(c2ccc(C)cc2)=CC1)C(C)C
InChIInChI=1S/C28H33N3O3/c1-19(2)23(16-27(32)34-4)28(33)31-18-30(22-8-6-5-7-9-22)17-26(31)25-15-14-24(29-25)21-12-10-20(3)11-13-21/h5-14,19,23,26H,15-18H2,1-4H3/t23-,26-/m0/s1
InChIKeyFTYXBASVWHRWLY-OZXSUGGESA-N
MW459.59 g/mol
LogP4.69
Rot. Bonds7

About methyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate

methyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate (PubChem CID 158412869) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is methyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate.

Molecular Properties

Compound Namemethyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate
PubChem CID158412869
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Namemethyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CN(c2ccccc2)C[C@H]1C1=NC(c2ccc(C)cc2)=CC1)C(C)C
InChIInChI=1S/C28H33N3O3/c1-19(2)23(16-27(32)34-4)28(33)31-18-30(22-8-6-5-7-9-22)17-26(31)25-15-14-24(29-25)21-12-10-20(3)11-13-21/h5-14,19,23,26H,15-18H2,1-4H3/t23-,26-/m0/s1
InChIKeyFTYXBASVWHRWLY-OZXSUGGESA-N
XLogP4.69
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate?
The IUPAC name of methyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate (CID 158412869) is methyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate.
What is the SMILES notation for methyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate?
The canonical SMILES for methyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate is COC(=O)C[C@H](C(=O)N1CN(c2ccccc2)C[C@H]1C1=NC(c2ccc(C)cc2)=CC1)C(C)C.
What is the InChIKey of methyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate?
The InChIKey is FTYXBASVWHRWLY-OZXSUGGESA-N. The full InChI is InChI=1S/C28H33N3O3/c1-19(2)23(16-27(32)34-4)28(33)31-18-30(22-8-6-5-7-9-22)17-26(31)25-15-14-24(29-25)21-12-10-20(3)11-13-21/h5-14,19,23,26H,15-18H2,1-4H3/t23-,26-/m0/s1.
What are the key properties of methyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate?
methyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate has a molecular weight of 459.59 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate is sourced from PubChem (CID 158412869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).