(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C36H45N5O5 — CID 16736676

IUPAC(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(C)cc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIInChI=1S/C36H45N5O5/c1-21-13-22(2)15-26(14-21)19-31(34(44)39-30(33(38)43)18-25-9-6-5-7-10-25)40-35(45)32-11-8-12-41(32)36(46)29(37)20-28-23(3)16-27(42)17-24(28)4/h5-7,9-10,13-17,29-32,42H,8,11-12,18-20,37H2,1-4H3,(H2,38,43)(H,39,44)(H,40,45)/t29-,30-,31-,32-/m0/s1
InChIKeyGBRVPIBAPYVZMY-YDPTYEFTSA-N
MW627.79 g/mol
LogP2.43
Rot. Bonds12

About (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 16736676) has the molecular formula C36H45N5O5 and a molecular weight of 627.79 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID16736676
Molecular FormulaC36H45N5O5
Molecular Weight627.79 g/mol
Exact Mass627.34
IUPAC Name(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(C)cc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIInChI=1S/C36H45N5O5/c1-21-13-22(2)15-26(14-21)19-31(34(44)39-30(33(38)43)18-25-9-6-5-7-10-25)40-35(45)32-11-8-12-41(32)36(46)29(37)20-28-23(3)16-27(42)17-24(28)4/h5-7,9-10,13-17,29-32,42H,8,11-12,18-20,37H2,1-4H3,(H2,38,43)(H,39,44)(H,40,45)/t29-,30-,31-,32-/m0/s1
InChIKeyGBRVPIBAPYVZMY-YDPTYEFTSA-N
XLogP2.43
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.79
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-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-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 16736676) is (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is Cc1cc(C)cc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is GBRVPIBAPYVZMY-YDPTYEFTSA-N. The full InChI is InChI=1S/C36H45N5O5/c1-21-13-22(2)15-26(14-21)19-31(34(44)39-30(33(38)43)18-25-9-6-5-7-10-25)40-35(45)32-11-8-12-41(32)36(46)29(37)20-28-23(3)16-27(42)17-24(28)4/h5-7,9-10,13-17,29-32,42H,8,11-12,18-20,37H2,1-4H3,(H2,38,43)(H,39,44)(H,40,45)/t29-,30-,31-,32-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 627.79 g/mol, XLogP of 2.43, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16736676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).