(2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide

C19H28N4O3 — CID 90705274

IUPAC(2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
SMILESNCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C19H28N4O3/c20-10-4-9-17(19(26)23-11-5-8-15(23)13-24)22-18(25)16(21)12-14-6-2-1-3-7-14/h1-3,6-7,13,15-17H,4-5,8-12,20-21H2,(H,22,25)/t15-,16-,17-/m0/s1
InChIKeyWCVSSXIUTJISOL-ULQDDVLXSA-N
MW360.46 g/mol
LogP-0.03
Rot. Bonds9

About (2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide

(2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide (PubChem CID 90705274) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
PubChem CID90705274
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name(2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
SMILESNCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C19H28N4O3/c20-10-4-9-17(19(26)23-11-5-8-15(23)13-24)22-18(25)16(21)12-14-6-2-1-3-7-14/h1-3,6-7,13,15-17H,4-5,8-12,20-21H2,(H,22,25)/t15-,16-,17-/m0/s1
InChIKeyWCVSSXIUTJISOL-ULQDDVLXSA-N
XLogP-0.03
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 90969126
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 71575859
(4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 173357645
(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 145458710
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]pyrrolidin-2-yl]boronic acid
CID 174137364
(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 11280929
(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbaldehyde
CID 173376381
(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10792204
1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18299015
6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18259963
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 58726225

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide (CID 90705274) is (2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide is NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide?
The InChIKey is WCVSSXIUTJISOL-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H28N4O3/c20-10-4-9-17(19(26)23-11-5-8-15(23)13-24)22-18(25)16(21)12-14-6-2-1-3-7-14/h1-3,6-7,13,15-17H,4-5,8-12,20-21H2,(H,22,25)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide?
(2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide has a molecular weight of 360.46 g/mol, XLogP of -0.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 90705274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).