(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C33H39N5O5 — CID 11342278

IUPAC(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(O)ccc1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C33H39N5O5/c1-21-17-25(39)15-14-24(21)20-26(34)33(43)38-16-8-13-29(38)32(42)37-28(19-23-11-6-3-7-12-23)31(41)36-27(30(35)40)18-22-9-4-2-5-10-22/h2-7,9-12,14-15,17,26-29,39H,8,13,16,18-20,34H2,1H3,(H2,35,40)(H,36,41)(H,37,42)/t26-,27-,28-,29-/m0/s1
InChIKeyZPYMRXNXCMOBIW-DZUOILHNSA-N
MW585.71 g/mol
LogP1.50
Rot. Bonds12

About (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 11342278) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID11342278
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC Name(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(O)ccc1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C33H39N5O5/c1-21-17-25(39)15-14-24(21)20-26(34)33(43)38-16-8-13-29(38)32(42)37-28(19-23-11-6-3-7-12-23)31(41)36-27(30(35)40)18-22-9-4-2-5-10-22/h2-7,9-12,14-15,17,26-29,39H,8,13,16,18-20,34H2,1H3,(H2,35,40)(H,36,41)(H,37,42)/t26-,27-,28-,29-/m0/s1
InChIKeyZPYMRXNXCMOBIW-DZUOILHNSA-N
XLogP1.50
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 11342278) is (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is Cc1cc(O)ccc1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZPYMRXNXCMOBIW-DZUOILHNSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-21-17-25(39)15-14-24(21)20-26(34)33(43)38-16-8-13-29(38)32(42)37-28(19-23-11-6-3-7-12-23)31(41)36-27(30(35)40)18-22-9-4-2-5-10-22/h2-7,9-12,14-15,17,26-29,39H,8,13,16,18-20,34H2,1H3,(H2,35,40)(H,36,41)(H,37,42)/t26-,27-,28-,29-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 1.50, 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-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11342278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).