(2S)-1-[(2S)-2-amino-3-(2-ethyl-4-hydroxy-6-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C35H43N5O5 — CID 11192816

IUPAC(2S)-1-[(2S)-2-amino-3-(2-ethyl-4-hydroxy-6-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCCc1cc(O)cc(C)c1C[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/C35H43N5O5/c1-3-25-20-26(41)17-22(2)27(25)21-28(36)35(45)40-16-10-15-31(40)34(44)39-30(19-24-13-8-5-9-14-24)33(43)38-29(32(37)42)18-23-11-6-4-7-12-23/h4-9,11-14,17,20,28-31,41H,3,10,15-16,18-19,21,36H2,1-2H3,(H2,37,42)(H,38,43)(H,39,44)/t28-,29-,30-,31-/m0/s1
InChIKeyBZLYBGIVFPHHKD-ORYMTKCHSA-N
MW613.76 g/mol
LogP2.06
Rot. Bonds13

About (2S)-1-[(2S)-2-amino-3-(2-ethyl-4-hydroxy-6-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-(2-ethyl-4-hydroxy-6-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 11192816) has the molecular formula C35H43N5O5 and a molecular weight of 613.76 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(2-ethyl-4-hydroxy-6-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-(2-ethyl-4-hydroxy-6-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 CID11192816
Molecular FormulaC35H43N5O5
Molecular Weight613.76 g/mol
Exact Mass613.33
IUPAC Name(2S)-1-[(2S)-2-amino-3-(2-ethyl-4-hydroxy-6-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCCc1cc(O)cc(C)c1C[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/C35H43N5O5/c1-3-25-20-26(41)17-22(2)27(25)21-28(36)35(45)40-16-10-15-31(40)34(44)39-30(19-24-13-8-5-9-14-24)33(43)38-29(32(37)42)18-23-11-6-4-7-12-23/h4-9,11-14,17,20,28-31,41H,3,10,15-16,18-19,21,36H2,1-2H3,(H2,37,42)(H,38,43)(H,39,44)/t28-,29-,30-,31-/m0/s1
InChIKeyBZLYBGIVFPHHKD-ORYMTKCHSA-N
XLogP2.06
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.76
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-amino-3-(2-ethyl-4-hydroxy-6-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-(2-ethyl-4-hydroxy-6-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-(2-ethyl-4-hydroxy-6-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 11192816) is (2S)-1-[(2S)-2-amino-3-(2-ethyl-4-hydroxy-6-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-(2-ethyl-4-hydroxy-6-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-(2-ethyl-4-hydroxy-6-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 CCc1cc(O)cc(C)c1C[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-(2-ethyl-4-hydroxy-6-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 BZLYBGIVFPHHKD-ORYMTKCHSA-N. The full InChI is InChI=1S/C35H43N5O5/c1-3-25-20-26(41)17-22(2)27(25)21-28(36)35(45)40-16-10-15-31(40)34(44)39-30(19-24-13-8-5-9-14-24)33(43)38-29(32(37)42)18-23-11-6-4-7-12-23/h4-9,11-14,17,20,28-31,41H,3,10,15-16,18-19,21,36H2,1-2H3,(H2,37,42)(H,38,43)(H,39,44)/t28-,29-,30-,31-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-(2-ethyl-4-hydroxy-6-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-(2-ethyl-4-hydroxy-6-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 613.76 g/mol, XLogP of 2.06, 13 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-(2-ethyl-4-hydroxy-6-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 11192816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).