2-[[2-[[2-[[(2S)-1-[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid;2-amino-3-phenylpropanamide

C45H68N10O12 — CID 175090706

About 2-[[2-[[2-[[(2S)-1-[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid;2-amino-3-phenylpropanamide

2-[[2-[[2-[[(2S)-1-[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid;2-amino-3-phenylpropanamide (PubChem CID 175090706) has the molecular formula C45H68N10O12 and a molecular weight of 941.10 g/mol. Its IUPAC name is 2-[[2-[[2-[[(2S)-1-[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid;2-amino-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[(2S)-1-[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid;2-amino-3-phenylpropanamide
• PubChem CID: 175090706
• Molecular Formula: C45H68N10O12
• Molecular Weight: 941.10 g/mol
• Exact Mass: 940.50
• IUPAC Name: 2-[[2-[[2-[[(2S)-1-[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid;2-amino-3-phenylpropanamide
• SMILES: CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)N1CCC[C@H]1C(=O)NC(C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)O)C(C)O)C(C)C.NC(=O)C(N)Cc1ccccc1
• InChI: InChI=1S/C36H56N8O11.C9H12N2O/c1-19(2)29(33(51)43-30(20(3)45)34(52)41-25(36(54)55)14-15-28(38)48)42-32(50)27-9-7-17-44(27)35(53)24(8-5-6-16-37)40-31(49)26(39-21(4)46)18-22-10-12-23(47)13-11-22;10-8(9(11)12)6-7-4-2-1-3-5-7/h10-13,19-20,24-27,29-30,45,47H,5-9,14-18,37H2,1-4H3,(H2,38,48)(H,39,46)(H,40,49)(H,41,52)(H,42,50)(H,43,51)(H,54,55);1-5,8H,6,10H2,(H2,11,12)/t20?,24?,25?,26?,27-,29?,30?;/m0./s1
• InChIKey: ISTNFMLYSCAHTJ-PYOZWMNFSA-N
• XLogP: -2.07
• TPSA: 381.79 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.10
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[(2S)-1-[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid;2-amino-3-phenylpropanamide?

The IUPAC name of 2-[[2-[[2-[[(2S)-1-[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid;2-amino-3-phenylpropanamide (CID 175090706) is 2-[[2-[[2-[[(2S)-1-[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid;2-amino-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-[[2-[[(2S)-1-[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid;2-amino-3-phenylpropanamide?

The canonical SMILES for 2-[[2-[[2-[[(2S)-1-[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid;2-amino-3-phenylpropanamide is CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)N1CCC[C@H]1C(=O)NC(C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)O)C(C)O)C(C)C.NC(=O)C(N)Cc1ccccc1.

What is the InChIKey of 2-[[2-[[2-[[(2S)-1-[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid;2-amino-3-phenylpropanamide?

The InChIKey is ISTNFMLYSCAHTJ-PYOZWMNFSA-N. The full InChI is InChI=1S/C36H56N8O11.C9H12N2O/c1-19(2)29(33(51)43-30(20(3)45)34(52)41-25(36(54)55)14-15-28(38)48)42-32(50)27-9-7-17-44(27)35(53)24(8-5-6-16-37)40-31(49)26(39-21(4)46)18-22-10-12-23(47)13-11-22;10-8(9(11)12)6-7-4-2-1-3-5-7/h10-13,19-20,24-27,29-30,45,47H,5-9,14-18,37H2,1-4H3,(H2,38,48)(H,39,46)(H,40,49)(H,41,52)(H,42,50)(H,43,51)(H,54,55);1-5,8H,6,10H2,(H2,11,12)/t20?,24?,25?,26?,27-,29?,30?;/m0./s1.

What are the key properties of 2-[[2-[[2-[[(2S)-1-[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid;2-amino-3-phenylpropanamide?

2-[[2-[[2-[[(2S)-1-[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid;2-amino-3-phenylpropanamide has a molecular weight of 941.10 g/mol, XLogP of -2.07, 25 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[(2S)-1-[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid;2-amino-3-phenylpropanamide is sourced from PubChem (CID 175090706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).