2-[methyl(propyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate

C27H43N3O5 — CID 58948202

IUPAC2-[methyl(propyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCCN(C)CCOC(=O)[C@H]1CCCN1C(=O)[C@H](C)NC[C@@H](CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C27H43N3O5/c1-5-16-29(4)18-19-35-27(33)24-13-10-17-30(24)25(31)21(3)28-20-23(26(32)34-6-2)15-14-22-11-8-7-9-12-22/h7-9,11-12,21,23-24,28H,5-6,10,13-20H2,1-4H3/t21-,23+,24+/m0/s1
InChIKeyQBMMLEQNGPUFFF-QPTUXGOLSA-N
MW489.66 g/mol
LogP2.65
Rot. Bonds15

About 2-[methyl(propyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate

2-[methyl(propyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 58948202) has the molecular formula C27H43N3O5 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-[methyl(propyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-[methyl(propyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID58948202
Molecular FormulaC27H43N3O5
Molecular Weight489.66 g/mol
Exact Mass489.32
IUPAC Name2-[methyl(propyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCCN(C)CCOC(=O)[C@H]1CCCN1C(=O)[C@H](C)NC[C@@H](CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C27H43N3O5/c1-5-16-29(4)18-19-35-27(33)24-13-10-17-30(24)25(31)21(3)28-20-23(26(32)34-6-2)15-14-22-11-8-7-9-12-22/h7-9,11-12,21,23-24,28H,5-6,10,13-20H2,1-4H3/t21-,23+,24+/m0/s1
InChIKeyQBMMLEQNGPUFFF-QPTUXGOLSA-N
XLogP2.65
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[methyl(2-nitrooxyethyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 58818728
4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 18720456
ethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate
CID 54121581
4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70339463
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
methyl (2S)-1-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70538193
ethyl 2-[[[1-[2-[2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]sulfanylcarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]methyl]-4-phenylbutanoate
CID 20768098
(2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 14537401
4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 142974728
(Z)-but-2-enedioic acid;bis((2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid)
CID 66649424
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 5388961
methyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 88745757

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(propyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of 2-[methyl(propyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 58948202) is 2-[methyl(propyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-[methyl(propyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for 2-[methyl(propyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate is CCCN(C)CCOC(=O)[C@H]1CCCN1C(=O)[C@H](C)NC[C@@H](CCc1ccccc1)C(=O)OCC.
What is the InChIKey of 2-[methyl(propyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is QBMMLEQNGPUFFF-QPTUXGOLSA-N. The full InChI is InChI=1S/C27H43N3O5/c1-5-16-29(4)18-19-35-27(33)24-13-10-17-30(24)25(31)21(3)28-20-23(26(32)34-6-2)15-14-22-11-8-7-9-12-22/h7-9,11-12,21,23-24,28H,5-6,10,13-20H2,1-4H3/t21-,23+,24+/m0/s1.
What are the key properties of 2-[methyl(propyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate?
2-[methyl(propyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 489.66 g/mol, XLogP of 2.65, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(propyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58948202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).