ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C24H33N3O5 — CID 11704913

IUPACethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)CCCc1ccccc1
InChIInChI=1S/C24H33N3O5/c1-2-32-24(31)20-13-8-16-27(20)23(30)19-12-7-15-26(19)22(29)17-25-21(28)14-6-11-18-9-4-3-5-10-18/h3-5,9-10,19-20H,2,6-8,11-17H2,1H3,(H,25,28)/t19-,20-/m0/s1
InChIKeyZHSUTYZONQFOMN-PMACEKPBSA-N
MW443.54 g/mol
LogP1.67
Rot. Bonds9

About ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 11704913) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID11704913
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Nameethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)CCCc1ccccc1
InChIInChI=1S/C24H33N3O5/c1-2-32-24(31)20-13-8-16-27(20)23(30)19-12-7-15-26(19)22(29)17-25-21(28)14-6-11-18-9-4-3-5-10-18/h3-5,9-10,19-20H,2,6-8,11-17H2,1H3,(H,25,28)/t19-,20-/m0/s1
InChIKeyZHSUTYZONQFOMN-PMACEKPBSA-N
XLogP1.67
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017
nonyl 1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 91695582
methyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate
CID 70384270
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
4-phenyl-1-[2-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 15080758
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
(2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 58153722
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
1-[(2S)-2-[(2S)-2-(1,3-oxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 22864567

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 11704913) is ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)CCCc1ccccc1.
What is the InChIKey of ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is ZHSUTYZONQFOMN-PMACEKPBSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-2-32-24(31)20-13-8-16-27(20)23(30)19-12-7-15-26(19)22(29)17-25-21(28)14-6-11-18-9-4-3-5-10-18/h3-5,9-10,19-20H,2,6-8,11-17H2,1H3,(H,25,28)/t19-,20-/m0/s1.
What are the key properties of ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11704913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).