(2S)-5-[[(2S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxobutan-2-yl]amino]-5-oxo-2-(18-oxononadecanoylamino)pentanoic acid

C33H58N4O7 — CID 175624365

IUPAC(2S)-5-[[(2S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxobutan-2-yl]amino]-5-oxo-2-(18-oxononadecanoylamino)pentanoic acid
SMILESCC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](C)C(=O)CN1CCC[C@H]1C(N)=O)C(=O)O
InChIInChI=1S/C33H58N4O7/c1-25(38)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-30(40)36-27(33(43)44)21-22-31(41)35-26(2)29(39)24-37-23-17-19-28(37)32(34)42/h26-28H,3-24H2,1-2H3,(H2,34,42)(H,35,41)(H,36,40)(H,43,44)/t26-,27-,28-/m0/s1
InChIKeyFIISLLSREKLWHC-KCHLEUMXSA-N
MW622.85 g/mol
LogP4.19
Rot. Bonds27

About (2S)-5-[[(2S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxobutan-2-yl]amino]-5-oxo-2-(18-oxononadecanoylamino)pentanoic acid

(2S)-5-[[(2S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxobutan-2-yl]amino]-5-oxo-2-(18-oxononadecanoylamino)pentanoic acid (PubChem CID 175624365) has the molecular formula C33H58N4O7 and a molecular weight of 622.85 g/mol. Its IUPAC name is (2S)-5-[[(2S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxobutan-2-yl]amino]-5-oxo-2-(18-oxononadecanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(2S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxobutan-2-yl]amino]-5-oxo-2-(18-oxononadecanoylamino)pentanoic acid
PubChem CID175624365
Molecular FormulaC33H58N4O7
Molecular Weight622.85 g/mol
Exact Mass622.43
IUPAC Name(2S)-5-[[(2S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxobutan-2-yl]amino]-5-oxo-2-(18-oxononadecanoylamino)pentanoic acid
SMILESCC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](C)C(=O)CN1CCC[C@H]1C(N)=O)C(=O)O
InChIInChI=1S/C33H58N4O7/c1-25(38)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-30(40)36-27(33(43)44)21-22-31(41)35-26(2)29(39)24-37-23-17-19-28(37)32(34)42/h26-28H,3-24H2,1-2H3,(H2,34,42)(H,35,41)(H,36,40)(H,43,44)/t26-,27-,28-/m0/s1
InChIKeyFIISLLSREKLWHC-KCHLEUMXSA-N
XLogP4.19
TPSA175.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.85
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-5-[[(2S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxobutan-2-yl]amino]-5-oxo-2-(18-oxononadecanoylamino)pentanoic acid with MolForge

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Related Compounds

18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946725
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138721343
20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid
CID 129288276
2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 164977488
(2R)-2-[3-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 89470049
5-amino-2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18485031
(2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid
CID 89136791
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxobutan-2-yl]amino]-5-oxo-2-(18-oxononadecanoylamino)pentanoic acid?
The IUPAC name of (2S)-5-[[(2S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxobutan-2-yl]amino]-5-oxo-2-(18-oxononadecanoylamino)pentanoic acid (CID 175624365) is (2S)-5-[[(2S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxobutan-2-yl]amino]-5-oxo-2-(18-oxononadecanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-[[(2S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxobutan-2-yl]amino]-5-oxo-2-(18-oxononadecanoylamino)pentanoic acid?
The canonical SMILES for (2S)-5-[[(2S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxobutan-2-yl]amino]-5-oxo-2-(18-oxononadecanoylamino)pentanoic acid is CC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](C)C(=O)CN1CCC[C@H]1C(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-[[(2S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxobutan-2-yl]amino]-5-oxo-2-(18-oxononadecanoylamino)pentanoic acid?
The InChIKey is FIISLLSREKLWHC-KCHLEUMXSA-N. The full InChI is InChI=1S/C33H58N4O7/c1-25(38)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-30(40)36-27(33(43)44)21-22-31(41)35-26(2)29(39)24-37-23-17-19-28(37)32(34)42/h26-28H,3-24H2,1-2H3,(H2,34,42)(H,35,41)(H,36,40)(H,43,44)/t26-,27-,28-/m0/s1.
What are the key properties of (2S)-5-[[(2S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxobutan-2-yl]amino]-5-oxo-2-(18-oxononadecanoylamino)pentanoic acid?
(2S)-5-[[(2S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxobutan-2-yl]amino]-5-oxo-2-(18-oxononadecanoylamino)pentanoic acid has a molecular weight of 622.85 g/mol, XLogP of 4.19, 27 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxobutan-2-yl]amino]-5-oxo-2-(18-oxononadecanoylamino)pentanoic acid is sourced from PubChem (CID 175624365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).