(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)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

C36H45N5O5 — CID 16736710

IUPAC(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)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
SMILESCc1cccc(C(C)C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C36H45N5O5/c1-22(2)27-12-7-9-23(3)28(27)21-31(34(44)39-30(33(38)43)20-24-10-5-4-6-11-24)40-35(45)32-13-8-18-41(32)36(46)29(37)19-25-14-16-26(42)17-15-25/h4-7,9-12,14-17,22,29-32,42H,8,13,18-21,37H2,1-3H3,(H2,38,43)(H,39,44)(H,40,45)/t29-,30-,31-,32-/m0/s1
InChIKeyZMMDWGMVKHLYTG-YDPTYEFTSA-N
MW627.79 g/mol
LogP2.63
Rot. Bonds13

About (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)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-hydroxyphenyl)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 16736710) 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-hydroxyphenyl)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-hydroxyphenyl)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 CID16736710
Molecular FormulaC36H45N5O5
Molecular Weight627.79 g/mol
Exact Mass627.34
IUPAC Name(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)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
SMILESCc1cccc(C(C)C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C36H45N5O5/c1-22(2)27-12-7-9-23(3)28(27)21-31(34(44)39-30(33(38)43)20-24-10-5-4-6-11-24)40-35(45)32-13-8-18-41(32)36(46)29(37)19-25-14-16-26(42)17-15-25/h4-7,9-12,14-17,22,29-32,42H,8,13,18-21,37H2,1-3H3,(H2,38,43)(H,39,44)(H,40,45)/t29-,30-,31-,32-/m0/s1
InChIKeyZMMDWGMVKHLYTG-YDPTYEFTSA-N
XLogP2.63
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.79
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)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 16736710) is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)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 Cc1cccc(C(C)C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)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 ZMMDWGMVKHLYTG-YDPTYEFTSA-N. The full InChI is InChI=1S/C36H45N5O5/c1-22(2)27-12-7-9-23(3)28(27)21-31(34(44)39-30(33(38)43)20-24-10-5-4-6-11-24)40-35(45)32-13-8-18-41(32)36(46)29(37)19-25-14-16-26(42)17-15-25/h4-7,9-12,14-17,22,29-32,42H,8,13,18-21,37H2,1-3H3,(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-hydroxyphenyl)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-hydroxyphenyl)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 627.79 g/mol, XLogP of 2.63, 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-hydroxyphenyl)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 16736710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).