(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C23H38N6O8 — CID 53327129

IUPAC(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H38N6O8/c1-11(2)18(27-19(32)14-6-4-8-28(14)22(35)17(25)12(3)30)20(33)26-13(10-16(24)31)21(34)29-9-5-7-15(29)23(36)37/h11-15,17-18,30H,4-10,25H2,1-3H3,(H2,24,31)(H,26,33)(H,27,32)(H,36,37)/t12-,13+,14+,15+,17+,18+/m1/s1
InChIKeyJUKJJPWDUZAKLN-NTZVIRLSSA-N
MW526.59 g/mol
LogP-2.74
Rot. Bonds11

About (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53327129) has the molecular formula C23H38N6O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID53327129
Molecular FormulaC23H38N6O8
Molecular Weight526.59 g/mol
Exact Mass526.28
IUPAC Name(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H38N6O8/c1-11(2)18(27-19(32)14-6-4-8-28(14)22(35)17(25)12(3)30)20(33)26-13(10-16(24)31)21(34)29-9-5-7-15(29)23(36)37/h11-15,17-18,30H,4-10,25H2,1-3H3,(H2,24,31)(H,26,33)(H,27,32)(H,36,37)/t12-,13+,14+,15+,17+,18+/m1/s1
InChIKeyJUKJJPWDUZAKLN-NTZVIRLSSA-N
XLogP-2.74
TPSA225.46 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 5-2.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18224225
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18751083
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 175902548
1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 14539788
4-amino-2-[[1-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18750968
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18751019
2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18477864
3-amino-4-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252411
(2S)-1-[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 67830319
4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698558
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 11989618
1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18219021

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 53327129) is (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JUKJJPWDUZAKLN-NTZVIRLSSA-N. The full InChI is InChI=1S/C23H38N6O8/c1-11(2)18(27-19(32)14-6-4-8-28(14)22(35)17(25)12(3)30)20(33)26-13(10-16(24)31)21(34)29-9-5-7-15(29)23(36)37/h11-15,17-18,30H,4-10,25H2,1-3H3,(H2,24,31)(H,26,33)(H,27,32)(H,36,37)/t12-,13+,14+,15+,17+,18+/m1/s1.
What are the key properties of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 526.59 g/mol, XLogP of -2.74, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53327129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).