(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid

C23H39N5O8S — CID 134827301

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H39N5O8S/c1-5-12(2)18(27-19(31)13(3)24)21(33)26-15(11-17(29)30)20(32)25-14(8-10-37-4)22(34)28-9-6-7-16(28)23(35)36/h12-16,18H,5-11,24H2,1-4H3,(H,25,32)(H,26,33)(H,27,31)(H,29,30)(H,35,36)/t12-,13-,14-,15-,16-,18-/m0/s1
InChIKeyBNYAMBVAJFHXDK-WELJMZOKSA-N
MW545.66 g/mol
LogP-0.86
Rot. Bonds15

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 134827301) has the molecular formula C23H39N5O8S and a molecular weight of 545.66 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID134827301
Molecular FormulaC23H39N5O8S
Molecular Weight545.66 g/mol
Exact Mass545.25
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H39N5O8S/c1-5-12(2)18(27-19(31)13(3)24)21(33)26-15(11-17(29)30)20(32)25-14(8-10-37-4)22(34)28-9-6-7-16(28)23(35)36/h12-16,18H,5-11,24H2,1-4H3,(H,25,32)(H,26,33)(H,27,31)(H,29,30)(H,35,36)/t12-,13-,14-,15-,16-,18-/m0/s1
InChIKeyBNYAMBVAJFHXDK-WELJMZOKSA-N
XLogP-0.86
TPSA208.23 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 5-0.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 19997375
1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18236248
1-[1-[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18237632
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18742096
1-[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18296493
2-[[1-[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18237621
1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18489653
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18481749
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 19940710
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 19999187
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19998433
1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18239043

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid (CID 134827301) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BNYAMBVAJFHXDK-WELJMZOKSA-N. The full InChI is InChI=1S/C23H39N5O8S/c1-5-12(2)18(27-19(31)13(3)24)21(33)26-15(11-17(29)30)20(32)25-14(8-10-37-4)22(34)28-9-6-7-16(28)23(35)36/h12-16,18H,5-11,24H2,1-4H3,(H,25,32)(H,26,33)(H,27,31)(H,29,30)(H,35,36)/t12-,13-,14-,15-,16-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 545.66 g/mol, XLogP of -0.86, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134827301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).