methyl (2S)-2-[[(2S)-2-[4-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate

C28H39N3O4 — CID 135028214

IUPACmethyl (2S)-2-[[(2S)-2-[4-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCCc1c(C)[nH]c(C2CC(=O)N([C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)OC)C2)c1C
InChIInChI=1S/C28H39N3O4/c1-7-22-18(4)26(29-19(22)5)21-15-25(32)31(16-21)24(14-20-11-9-8-10-12-20)27(33)30-23(13-17(2)3)28(34)35-6/h8-12,17,21,23-24,29H,7,13-16H2,1-6H3,(H,30,33)/t21?,23-,24-/m0/s1
InChIKeyTWLUDHAUCJRFNP-BCXZNTRWSA-N
MW481.64 g/mol
LogP3.83
Rot. Bonds10

About methyl (2S)-2-[[(2S)-2-[4-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-[4-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 135028214) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[4-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[4-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID135028214
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Namemethyl (2S)-2-[[(2S)-2-[4-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCCc1c(C)[nH]c(C2CC(=O)N([C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)OC)C2)c1C
InChIInChI=1S/C28H39N3O4/c1-7-22-18(4)26(29-19(22)5)21-15-25(32)31(16-21)24(14-20-11-9-8-10-12-20)27(33)30-23(13-17(2)3)28(34)35-6/h8-12,17,21,23-24,29H,7,13-16H2,1-6H3,(H,30,33)/t21?,23-,24-/m0/s1
InChIKeyTWLUDHAUCJRFNP-BCXZNTRWSA-N
XLogP3.83
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(2S)-2-[4-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 135028546
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 159904050
methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 148821257
methyl (2S)-2-[[(2R)-2-[[ethyl(phenyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 92525609
(4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73354646
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[(4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]propanoyl]amino]pentanoate
CID 54475654
ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 68817854
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanoate
CID 24756379
ethyl (2S)-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 131719396

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[4-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[4-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 135028214) is methyl (2S)-2-[[(2S)-2-[4-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[4-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[4-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate is CCc1c(C)[nH]c(C2CC(=O)N([C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)OC)C2)c1C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[4-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is TWLUDHAUCJRFNP-BCXZNTRWSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-7-22-18(4)26(29-19(22)5)21-15-25(32)31(16-21)24(14-20-11-9-8-10-12-20)27(33)30-23(13-17(2)3)28(34)35-6/h8-12,17,21,23-24,29H,7,13-16H2,1-6H3,(H,30,33)/t21?,23-,24-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[4-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-[4-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 481.64 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[4-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 135028214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).