2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide

C26H36N4O3 — CID 163300688

IUPAC2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide
SMILESCC(C)C(N)C(=O)N1CCCC1C.NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC=O
InChIInChI=1S/C16H16N2O2.C10H20N2O/c17-16(20)15(18-11-19)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13;1-7(2)9(11)10(13)12-6-4-5-8(12)3/h1-9,11,15H,10H2,(H2,17,20)(H,18,19);7-9H,4-6,11H2,1-3H3/t15-;/m1./s1
InChIKeyIOHHWNRNHGPJAM-XFULWGLBSA-N
MW452.60 g/mol
LogP2.48
Rot. Bonds8

About 2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide

2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide (PubChem CID 163300688) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide.

Molecular Properties

Compound Name2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide
PubChem CID163300688
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide
SMILESCC(C)C(N)C(=O)N1CCCC1C.NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC=O
InChIInChI=1S/C16H16N2O2.C10H20N2O/c17-16(20)15(18-11-19)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13;1-7(2)9(11)10(13)12-6-4-5-8(12)3/h1-9,11,15H,10H2,(H2,17,20)(H,18,19);7-9H,4-6,11H2,1-3H3/t15-;/m1./s1
InChIKeyIOHHWNRNHGPJAM-XFULWGLBSA-N
XLogP2.48
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.48
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

(2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide
CID 163300572
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 66559191
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59788048
[(2S)-2-methylpyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 174598087
(3S)-3-[(2S)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid
CID 139036301
(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71401022
2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-phenylpropanoic acid
CID 70044514
3-(4-methoxyphenyl)-2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one
CID 156646032
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101499667
tert-butyl N-[1-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 3237360
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
acetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide
CID 142833404

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide?
The IUPAC name of 2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide (CID 163300688) is 2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide.
What is the SMILES notation for 2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide?
The canonical SMILES for 2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide is CC(C)C(N)C(=O)N1CCCC1C.NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC=O.
What is the InChIKey of 2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide?
The InChIKey is IOHHWNRNHGPJAM-XFULWGLBSA-N. The full InChI is InChI=1S/C16H16N2O2.C10H20N2O/c17-16(20)15(18-11-19)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13;1-7(2)9(11)10(13)12-6-4-5-8(12)3/h1-9,11,15H,10H2,(H2,17,20)(H,18,19);7-9H,4-6,11H2,1-3H3/t15-;/m1./s1.
What are the key properties of 2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide?
2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide has a molecular weight of 452.60 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide is sourced from PubChem (CID 163300688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).