methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H32N2O5 — CID 93141567

IUPACmethyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOCCCN(C(=O)CC(C)C)[C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C
InChIInChI=1S/C20H32N2O5/c1-12(2)11-16(23)22(9-8-10-26-6)15(5)19(24)17-13(3)18(20(25)27-7)21-14(17)4/h12,15,21H,8-11H2,1-7H3/t15-/m0/s1
InChIKeyWHHRYZVRGVIMJN-HNNXBMFYSA-N
MW380.49 g/mol
LogP2.90
Rot. Bonds10

About methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 93141567) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID93141567
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Namemethyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOCCCN(C(=O)CC(C)C)[C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C
InChIInChI=1S/C20H32N2O5/c1-12(2)11-16(23)22(9-8-10-26-6)15(5)19(24)17-13(3)18(20(25)27-7)21-14(17)4/h12,15,21H,8-11H2,1-7H3/t15-/m0/s1
InChIKeyWHHRYZVRGVIMJN-HNNXBMFYSA-N
XLogP2.90
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822503
ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141252
methyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 83283883
methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42822626
methyl 4-[2-[ethylcarbamoyl(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674514
methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674372
methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674823
ethyl 4-[(2R)-2-[2-methoxyethyl(propan-2-ylcarbamoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93140008
methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671067
ethyl 4-[(2S)-2-[2-methoxyethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93139955
ethyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674413
ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46130587

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 93141567) is methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COCCCN(C(=O)CC(C)C)[C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C.
What is the InChIKey of methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is WHHRYZVRGVIMJN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-12(2)11-16(23)22(9-8-10-26-6)15(5)19(24)17-13(3)18(20(25)27-7)21-14(17)4/h12,15,21H,8-11H2,1-7H3/t15-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 93141567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).