methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate

C22H27N3O5 — CID 155556246

IUPACmethyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)Cc2ccccc2)[nH]1
InChIInChI=1S/C22H27N3O5/c1-14(2)11-19(25-20(27)17-9-10-18(24-17)22(29)30-3)21(28)23-16(13-26)12-15-7-5-4-6-8-15/h4-10,13-14,16,19,24H,11-12H2,1-3H3,(H,23,28)(H,25,27)/t16?,19-/m0/s1
InChIKeyHNIZDEUYJONYJM-CVMIBEPCSA-N
MW413.47 g/mol
LogP1.87
Rot. Bonds10

About methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate

methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 155556246) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate
PubChem CID155556246
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Namemethyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)Cc2ccccc2)[nH]1
InChIInChI=1S/C22H27N3O5/c1-14(2)11-19(25-20(27)17-9-10-18(24-17)22(29)30-3)21(28)23-16(13-26)12-15-7-5-4-6-8-15/h4-10,13-14,16,19,24H,11-12H2,1-3H3,(H,23,28)(H,25,27)/t16?,19-/m0/s1
InChIKeyHNIZDEUYJONYJM-CVMIBEPCSA-N
XLogP1.87
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate (CID 155556246) is methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)Cc2ccccc2)[nH]1.
What is the InChIKey of methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is HNIZDEUYJONYJM-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-14(2)11-19(25-20(27)17-9-10-18(24-17)22(29)30-3)21(28)23-16(13-26)12-15-7-5-4-6-8-15/h4-10,13-14,16,19,24H,11-12H2,1-3H3,(H,23,28)(H,25,27)/t16?,19-/m0/s1.
What are the key properties of methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 155556246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).