(2S)-1-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide

C17H29N5O5S2 — CID 155552601

IUPAC(2S)-1-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCSCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(N)=O
InChIInChI=1S/C17H29N5O5S2/c1-10(23)20-11(5-7-29-2)17(27)22-6-3-4-13(22)16(26)21-12(9-28)15(25)19-8-14(18)24/h11-13,28H,3-9H2,1-2H3,(H2,18,24)(H,19,25)(H,20,23)(H,21,26)/t11-,12-,13-/m0/s1
InChIKeyXXZGFFFWSQJJCG-AVGNSLFASA-N
MW447.58 g/mol
LogP-1.75
Rot. Bonds11

About (2S)-1-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 155552601) has the molecular formula C17H29N5O5S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID155552601
Molecular FormulaC17H29N5O5S2
Molecular Weight447.58 g/mol
Exact Mass447.16
IUPAC Name(2S)-1-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCSCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(N)=O
InChIInChI=1S/C17H29N5O5S2/c1-10(23)20-11(5-7-29-2)17(27)22-6-3-4-13(22)16(26)21-12(9-28)15(25)19-8-14(18)24/h11-13,28H,3-9H2,1-2H3,(H2,18,24)(H,19,25)(H,20,23)(H,21,26)/t11-,12-,13-/m0/s1
InChIKeyXXZGFFFWSQJJCG-AVGNSLFASA-N
XLogP-1.75
TPSA150.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 5-1.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide (CID 155552601) is (2S)-1-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide is CSCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-1-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is XXZGFFFWSQJJCG-AVGNSLFASA-N. The full InChI is InChI=1S/C17H29N5O5S2/c1-10(23)20-11(5-7-29-2)17(27)22-6-3-4-13(22)16(26)21-12(9-28)15(25)19-8-14(18)24/h11-13,28H,3-9H2,1-2H3,(H2,18,24)(H,19,25)(H,20,23)(H,21,26)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 447.58 g/mol, XLogP of -1.75, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155552601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).