(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-(2-methyl-6-propan-2-ylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C38H49N5O5 — CID 16737137

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-(2-methyl-6-propan-2-ylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c(C)cccc1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C38H49N5O5/c1-22(2)28-14-9-11-23(3)30(28)21-33(36(46)41-32(35(40)45)19-26-12-7-6-8-13-26)42-37(47)34-15-10-16-43(34)38(48)31(39)20-29-24(4)17-27(44)18-25(29)5/h6-9,11-14,17-18,22,31-34,44H,10,15-16,19-21,39H2,1-5H3,(H2,40,45)(H,41,46)(H,42,47)/t31-,32-,33-,34-/m0/s1
InChIKeyPUIMPGYMFMJIOK-CUPIEXAXSA-N
MW655.84 g/mol
LogP3.24
Rot. Bonds13

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-(2-methyl-6-propan-2-ylphenyl)-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-(2-methyl-6-propan-2-ylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 16737137) has the molecular formula C38H49N5O5 and a molecular weight of 655.84 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-(2-methyl-6-propan-2-ylphenyl)-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-(2-methyl-6-propan-2-ylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID16737137
Molecular FormulaC38H49N5O5
Molecular Weight655.84 g/mol
Exact Mass655.37
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-(2-methyl-6-propan-2-ylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c(C)cccc1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C38H49N5O5/c1-22(2)28-14-9-11-23(3)30(28)21-33(36(46)41-32(35(40)45)19-26-12-7-6-8-13-26)42-37(47)34-15-10-16-43(34)38(48)31(39)20-29-24(4)17-27(44)18-25(29)5/h6-9,11-14,17-18,22,31-34,44H,10,15-16,19-21,39H2,1-5H3,(H2,40,45)(H,41,46)(H,42,47)/t31-,32-,33-,34-/m0/s1
InChIKeyPUIMPGYMFMJIOK-CUPIEXAXSA-N
XLogP3.24
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.84
LogP ≤ 53.24
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-(2-methyl-6-propan-2-ylphenyl)-1-oxopropan-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-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-methyl-6-propan-2-ylphenyl)-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-(2-methyl-6-propan-2-ylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 16737137) 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-(2-methyl-6-propan-2-ylphenyl)-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-(2-methyl-6-propan-2-ylphenyl)-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-(2-methyl-6-propan-2-ylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c(C)cccc1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
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-(2-methyl-6-propan-2-ylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is PUIMPGYMFMJIOK-CUPIEXAXSA-N. The full InChI is InChI=1S/C38H49N5O5/c1-22(2)28-14-9-11-23(3)30(28)21-33(36(46)41-32(35(40)45)19-26-12-7-6-8-13-26)42-37(47)34-15-10-16-43(34)38(48)31(39)20-29-24(4)17-27(44)18-25(29)5/h6-9,11-14,17-18,22,31-34,44H,10,15-16,19-21,39H2,1-5H3,(H2,40,45)(H,41,46)(H,42,47)/t31-,32-,33-,34-/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-(2-methyl-6-propan-2-ylphenyl)-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-(2-methyl-6-propan-2-ylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 655.84 g/mol, XLogP of 3.24, 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-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-methyl-6-propan-2-ylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16737137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).