(2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide

C29H46N4O3 — CID 163300572

IUPAC(2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide
SMILESCC.CCNC(=O)[C@@H]1CCCN1C(=O)C(N)C(C)C.CCc1ccc(-c2ccccc2)cc1.NC=O
InChIInChI=1S/C14H14.C12H23N3O2.C2H6.CH3NO/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;1-4-14-11(16)9-6-5-7-15(9)12(17)10(13)8(2)3;1-2;2-1-3/h3-11H,2H2,1H3;8-10H,4-7,13H2,1-3H3,(H,14,16);1-2H3;1H,(H2,2,3)/t;9-,10?;;/m.0../s1
InChIKeyWTVSFJRRFRYYNC-TVXRXTEZSA-N
MW498.71 g/mol
LogP4.14
Rot. Bonds6

About (2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide

(2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide (PubChem CID 163300572) has the molecular formula C29H46N4O3 and a molecular weight of 498.71 g/mol. Its IUPAC name is (2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide.

Molecular Properties

Compound Name(2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide
PubChem CID163300572
Molecular FormulaC29H46N4O3
Molecular Weight498.71 g/mol
Exact Mass498.36
IUPAC Name(2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide
SMILESCC.CCNC(=O)[C@@H]1CCCN1C(=O)C(N)C(C)C.CCc1ccc(-c2ccccc2)cc1.NC=O
InChIInChI=1S/C14H14.C12H23N3O2.C2H6.CH3NO/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;1-4-14-11(16)9-6-5-7-15(9)12(17)10(13)8(2)3;1-2;2-1-3/h3-11H,2H2,1H3;8-10H,4-7,13H2,1-3H3,(H,14,16);1-2H3;1H,(H2,2,3)/t;9-,10?;;/m.0../s1
InChIKeyWTVSFJRRFRYYNC-TVXRXTEZSA-N
XLogP4.14
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.71
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide
CID 163300688
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 66559191
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate
CID 14282339
(2S)-1-[(2S)-2-benzamidopropanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 54309979
1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide
CID 141292314
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18232493
N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol
CID 177181688
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18238284
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
(2S)-1-[(2S)-2-aminopropanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 22809937
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 123586300
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 15515688

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide?
The IUPAC name of (2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide (CID 163300572) is (2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide.
What is the SMILES notation for (2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide?
The canonical SMILES for (2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide is CC.CCNC(=O)[C@@H]1CCCN1C(=O)C(N)C(C)C.CCc1ccc(-c2ccccc2)cc1.NC=O.
What is the InChIKey of (2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide?
The InChIKey is WTVSFJRRFRYYNC-TVXRXTEZSA-N. The full InChI is InChI=1S/C14H14.C12H23N3O2.C2H6.CH3NO/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;1-4-14-11(16)9-6-5-7-15(9)12(17)10(13)8(2)3;1-2;2-1-3/h3-11H,2H2,1H3;8-10H,4-7,13H2,1-3H3,(H,14,16);1-2H3;1H,(H2,2,3)/t;9-,10?;;/m.0../s1.
What are the key properties of (2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide?
(2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide has a molecular weight of 498.71 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide is sourced from PubChem (CID 163300572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).