(4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid

C20H27N3O5 — CID 173357645

IUPAC(4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid
SMILESCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C20H27N3O5/c1-21-17(12-14-6-3-2-4-7-14)19(27)22-16(9-10-18(25)26)20(28)23-11-5-8-15(23)13-24/h2-4,6-7,13,15-17,21H,5,8-12H2,1H3,(H,22,27)(H,25,26)/t15-,16-,17-/m0/s1
InChIKeyXMYKQJUGYWFKPO-ULQDDVLXSA-N
MW389.45 g/mol
LogP0.36
Rot. Bonds10

About (4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid

(4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 173357645) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is (4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid
PubChem CID173357645
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name(4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid
SMILESCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C20H27N3O5/c1-21-17(12-14-6-3-2-4-7-14)19(27)22-16(9-10-18(25)26)20(28)23-11-5-8-15(23)13-24/h2-4,6-7,13,15-17,21H,5,8-12H2,1H3,(H,22,27)(H,25,26)/t15-,16-,17-/m0/s1
InChIKeyXMYKQJUGYWFKPO-ULQDDVLXSA-N
XLogP0.36
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 50.36
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-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
CID 90705274
N-[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanamide
CID 89098577
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455469
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
(4S)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopentanoic acid
CID 54061744
(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pyrrolidine-2-carboxamide
CID 173255020
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 22697875
(2R)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175742239
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18264321
4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18293704
4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698072

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid (CID 173357645) is (4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid is CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of (4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is XMYKQJUGYWFKPO-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-21-17(12-14-6-3-2-4-7-14)19(27)22-16(9-10-18(25)26)20(28)23-11-5-8-15(23)13-24/h2-4,6-7,13,15-17,21H,5,8-12H2,1H3,(H,22,27)(H,25,26)/t15-,16-,17-/m0/s1.
What are the key properties of (4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
(4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 389.45 g/mol, XLogP of 0.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 173357645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).