(2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid;2,3-dihydro-1H-inden-5-amine

C24H31N3O3 — CID 70290026

IUPAC(2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid;2,3-dihydro-1H-inden-5-amine
SMILESNN1C[C@H](C(=O)CCCc2ccccc2)C[C@H]1C(=O)O.Nc1ccc2c(c1)CCC2
InChIInChI=1S/C15H20N2O3.C9H11N/c16-17-10-12(9-13(17)15(19)20)14(18)8-4-7-11-5-2-1-3-6-11;10-9-5-4-7-2-1-3-8(7)6-9/h1-3,5-6,12-13H,4,7-10,16H2,(H,19,20);4-6H,1-3,10H2/t12-,13+;/m1./s1
InChIKeyJBFKVVVQYHTELS-KZCZEQIWSA-N
MW409.53 g/mol
LogP2.98
Rot. Bonds6

About (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid;2,3-dihydro-1H-inden-5-amine

(2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid;2,3-dihydro-1H-inden-5-amine (PubChem CID 70290026) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid;2,3-dihydro-1H-inden-5-amine.

Molecular Properties

Compound Name(2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid;2,3-dihydro-1H-inden-5-amine
PubChem CID70290026
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name(2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid;2,3-dihydro-1H-inden-5-amine
SMILESNN1C[C@H](C(=O)CCCc2ccccc2)C[C@H]1C(=O)O.Nc1ccc2c(c1)CCC2
InChIInChI=1S/C15H20N2O3.C9H11N/c16-17-10-12(9-13(17)15(19)20)14(18)8-4-7-11-5-2-1-3-6-11;10-9-5-4-7-2-1-3-8(7)6-9/h1-3,5-6,12-13H,4,7-10,16H2,(H,19,20);4-6H,1-3,10H2/t12-,13+;/m1./s1
InChIKeyJBFKVVVQYHTELS-KZCZEQIWSA-N
XLogP2.98
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 70290027
amino (2R)-2-(4-phenylbutanoyl)pyrrolidine-2-carboxylate;2,3-dihydro-1H-inden-5-amine
CID 70290024
1-cyclohexyl-4-phenylbutan-1-one
CID 11481636
1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one
CID 171947997
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
(2S,4R)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63844015
3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 143940802
1-[(4-amino-2-phenylphenyl)methyl]pyrrolidine-2,4-dicarboxylic acid
CID 67761005
1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 120629543
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350
2-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196183
1-cyclopropyl-3-phenylpropan-1-one
CID 24725607

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid;2,3-dihydro-1H-inden-5-amine?
The IUPAC name of (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid;2,3-dihydro-1H-inden-5-amine (CID 70290026) is (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid;2,3-dihydro-1H-inden-5-amine.
What is the SMILES notation for (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid;2,3-dihydro-1H-inden-5-amine?
The canonical SMILES for (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid;2,3-dihydro-1H-inden-5-amine is NN1C[C@H](C(=O)CCCc2ccccc2)C[C@H]1C(=O)O.Nc1ccc2c(c1)CCC2.
What is the InChIKey of (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid;2,3-dihydro-1H-inden-5-amine?
The InChIKey is JBFKVVVQYHTELS-KZCZEQIWSA-N. The full InChI is InChI=1S/C15H20N2O3.C9H11N/c16-17-10-12(9-13(17)15(19)20)14(18)8-4-7-11-5-2-1-3-6-11;10-9-5-4-7-2-1-3-8(7)6-9/h1-3,5-6,12-13H,4,7-10,16H2,(H,19,20);4-6H,1-3,10H2/t12-,13+;/m1./s1.
What are the key properties of (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid;2,3-dihydro-1H-inden-5-amine?
(2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid;2,3-dihydro-1H-inden-5-amine has a molecular weight of 409.53 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid;2,3-dihydro-1H-inden-5-amine is sourced from PubChem (CID 70290026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).