propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

C25H33N3O4 — CID 97043617

IUPACpropan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccccc3)C2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C25H33N3O4/c1-15(2)32-25(31)21-16(3)22(26-18(21)5)24(30)28-13-9-12-20(14-28)23(29)27-17(4)19-10-7-6-8-11-19/h6-8,10-11,15,17,20,26H,9,12-14H2,1-5H3,(H,27,29)/t17-,20+/m1/s1
InChIKeyPVNOYCFYFIVMGY-XLIONFOSSA-N
MW439.56 g/mol
LogP3.93
Rot. Bonds6

About propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 97043617) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID97043617
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Namepropan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccccc3)C2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C25H33N3O4/c1-15(2)32-25(31)21-16(3)22(26-18(21)5)24(30)28-13-9-12-20(14-28)23(29)27-17(4)19-10-7-6-8-11-19/h6-8,10-11,15,17,20,26H,9,12-14H2,1-5H3,(H,27,29)/t17-,20+/m1/s1
InChIKeyPVNOYCFYFIVMGY-XLIONFOSSA-N
XLogP3.93
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2,4-dimethyl-5-[(3R)-3-[[(1S)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043616
propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 93065634
propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043643
propan-2-yl 5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065629
propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065640
methyl 2,4-dimethyl-5-[3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 53067424
propan-2-yl 2,4-dimethyl-5-[(3R)-3-methylpiperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 41141736
propan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043629
propan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043623
propan-2-yl 2,4-dimethyl-5-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043598
propan-2-yl 5-[3-[(4-ethoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53067483
propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53006178

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 97043617) is propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccccc3)C2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is PVNOYCFYFIVMGY-XLIONFOSSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-15(2)32-25(31)21-16(3)22(26-18(21)5)24(30)28-13-9-12-20(14-28)23(29)27-17(4)19-10-7-6-8-11-19/h6-8,10-11,15,17,20,26H,9,12-14H2,1-5H3,(H,27,29)/t17-,20+/m1/s1.
What are the key properties of propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 97043617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).