(2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide

C26H35N3O3 — CID 67619858

IUPAC(2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide
SMILESNCC(=O)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35N3O3/c27-15-24(31)29(16-18-5-2-1-3-6-18)25(32)22-7-4-8-28(22)17-23(30)26-12-19-9-20(13-26)11-21(10-19)14-26/h1-3,5-6,19-22H,4,7-17,27H2/t19?,20?,21?,22-,26?/m0/s1
InChIKeyRFWNIYQZRDVBCQ-HNUKHCCRSA-N
MW437.58 g/mol
LogP2.75
Rot. Bonds7

About (2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide

(2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide (PubChem CID 67619858) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is (2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide
PubChem CID67619858
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name(2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide
SMILESNCC(=O)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35N3O3/c27-15-24(31)29(16-18-5-2-1-3-6-18)25(32)22-7-4-8-28(22)17-23(30)26-12-19-9-20(13-26)11-21(10-19)14-26/h1-3,5-6,19-22H,4,7-17,27H2/t19?,20?,21?,22-,26?/m0/s1
InChIKeyRFWNIYQZRDVBCQ-HNUKHCCRSA-N
XLogP2.75
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(aminomethyl)pyrrolidin-1-yl]-N-benzyl-N-methylacetamide;hydrochloride
CID 119927034
(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67619661
(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 131720298
[(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate
CID 131720294
(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 131720285
(2S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-N-methylpyrrolidine-2-carboxamide
CID 95289187
(2R)-1-benzyl-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 91756900
ethyl (2S)-1-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
CID 138628046
(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 67620062
N-benzyl-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylacetamide
CID 78942574
1-[2-(N-cyclohexylanilino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 57166210
1-(1-adamantyl)-2-(3-methylphenyl)ethanone
CID 62389784

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide (CID 67619858) is (2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide is NCC(=O)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1CC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide?
The InChIKey is RFWNIYQZRDVBCQ-HNUKHCCRSA-N. The full InChI is InChI=1S/C26H35N3O3/c27-15-24(31)29(16-18-5-2-1-3-6-18)25(32)22-7-4-8-28(22)17-23(30)26-12-19-9-20(13-26)11-21(10-19)14-26/h1-3,5-6,19-22H,4,7-17,27H2/t19?,20?,21?,22-,26?/m0/s1.
What are the key properties of (2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide?
(2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide has a molecular weight of 437.58 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67619858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).