(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

C23H29N3O3 — CID 42618124

IUPAC(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29N3O3/c1-29-16-14-25-22(27)19-13-8-15-26(19)23(28)21(24)20(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19-21H,8,13-16,24H2,1H3,(H,25,27)/t19-,21+/m0/s1
InChIKeyWTCCOEPVXDDRSU-PZJWPPBQSA-N
MW395.50 g/mol
LogP1.90
Rot. Bonds8

About (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 42618124) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
PubChem CID42618124
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29N3O3/c1-29-16-14-25-22(27)19-13-8-15-26(19)23(28)21(24)20(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19-21H,8,13-16,24H2,1H3,(H,25,27)/t19-,21+/m0/s1
InChIKeyWTCCOEPVXDDRSU-PZJWPPBQSA-N
XLogP1.90
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Gramicidin S
CID 73357
1-(2-Phenylacetyl)-L-prolylglycine ethy ester
CID 180496
F 1459
CID 162185
Methyl-phe-pro-amino-cyclohexylglycine
CID 448763
(3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 24754886
cyclo[Asu(NHOH)(NHOH)-Phe-Phe-D-Pro]
CID 6917986
(2S)-N-[(1S)-1-(4-aminocyclohexyl)-3-(methylamino)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 10322542
1-(2-(S)-Amino-3-biphenyl-4-YL-propionyl)-pyrrolidine-2-(S)-carbonitrile
CID 5459374
Phenylalanylphenylalanylamide
CID 85169
(D)-Phe-(D)-Phe-NH2
CID 7037588
(L)-Phe-(D)-Phe-NH2
CID 7088460
Ac-Phe-Phe-NH2
CID 11100291

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (CID 42618124) is (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is WTCCOEPVXDDRSU-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-29-16-14-25-22(27)19-13-8-15-26(19)23(28)21(24)20(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19-21H,8,13-16,24H2,1H3,(H,25,27)/t19-,21+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42618124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).