(2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C34H61N5O7 — CID 118058886

IUPAC(2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIInChI=1S/C34H61N5O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(42)36-30(25(3)41)34(46)39-23-18-20-27(39)33(45)38-22-17-19-26(38)32(44)37-29(24(2)40)31(35)43/h24-27,29-30,40-41H,4-23H2,1-3H3,(H2,35,43)(H,36,42)(H,37,44)/t24-,25-,26+,27+,29+,30+/m1/s1
InChIKeySWBKFFZPQVNUKS-CQBFJNDRSA-N
MW651.89 g/mol
LogP2.67
Rot. Bonds22

About (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 118058886) has the molecular formula C34H61N5O7 and a molecular weight of 651.89 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID118058886
Molecular FormulaC34H61N5O7
Molecular Weight651.89 g/mol
Exact Mass651.46
IUPAC Name(2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIInChI=1S/C34H61N5O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(42)36-30(25(3)41)34(46)39-23-18-20-27(39)33(45)38-22-17-19-26(38)32(44)37-29(24(2)40)31(35)43/h24-27,29-30,40-41H,4-23H2,1-3H3,(H2,35,43)(H,36,42)(H,37,44)/t24-,25-,26+,27+,29+,30+/m1/s1
InChIKeySWBKFFZPQVNUKS-CQBFJNDRSA-N
XLogP2.67
TPSA182.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.89
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 126684190
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 78046187
1-[1-[(3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 71036515
(2S)-1-[1-[(2S)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)pyrrolidine-2-carboxamide
CID 134692366
(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-6-amino-2-(pentadecanoylamino)hexanoyl]pyrrolidine-2-carboxamide
CID 71738071
2,4-dimethylpentan-2-yl N-[(2S,3R)-1-[(2S)-2-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 130384561
(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2R)-1-amino-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 146239829
(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-1-[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-N-(2-oxoethyl)butanediamide
CID 130468859
2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 22657957
(3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[[(2S,3R)-1-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 11764716
(2S)-1-[(1R)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]cyclopentanecarbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 134487320
(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide
CID 175780642

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 118058886) is (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O.
What is the InChIKey of (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is SWBKFFZPQVNUKS-CQBFJNDRSA-N. The full InChI is InChI=1S/C34H61N5O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(42)36-30(25(3)41)34(46)39-23-18-20-27(39)33(45)38-22-17-19-26(38)32(44)37-29(24(2)40)31(35)43/h24-27,29-30,40-41H,4-23H2,1-3H3,(H2,35,43)(H,36,42)(H,37,44)/t24-,25-,26+,27+,29+,30+/m1/s1.
What are the key properties of (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 651.89 g/mol, XLogP of 2.67, 22 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118058886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).