(2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide

C39H56N8O9 — CID 99679686

About (2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide (PubChem CID 99679686) has the molecular formula C39H56N8O9 and a molecular weight of 780.92 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 99679686
• Molecular Formula: C39H56N8O9
• Molecular Weight: 780.92 g/mol
• Exact Mass: 780.42
• IUPAC Name: (2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N1CCC[C@H]1C(N)=O
• InChI: InChI=1S/C39H56N8O9/c1-21(2)17-30(39(56)47-16-6-7-31(47)34(41)51)45-37(54)29(19-25-10-14-27(49)15-11-25)44-32(50)20-42-38(55)33(22(3)4)46-35(52)23(5)43-36(53)28(40)18-24-8-12-26(48)13-9-24/h8-15,21-23,28-31,33,48-49H,6-7,16-20,40H2,1-5H3,(H2,41,51)(H,42,55)(H,43,53)(H,44,50)(H,45,54)(H,46,52)/t23-,28-,29-,30+,31+,33-/m1/s1
• InChIKey: UEFISKAJSNBSAF-JTXDFRRDSA-N
• XLogP: -0.54
• TPSA: 275.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.92
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide (CID 99679686) is (2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N1CCC[C@H]1C(N)=O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is UEFISKAJSNBSAF-JTXDFRRDSA-N. The full InChI is InChI=1S/C39H56N8O9/c1-21(2)17-30(39(56)47-16-6-7-31(47)34(41)51)45-37(54)29(19-25-10-14-27(49)15-11-25)44-32(50)20-42-38(55)33(22(3)4)46-35(52)23(5)43-36(53)28(40)18-24-8-12-26(48)13-9-24/h8-15,21-23,28-31,33,48-49H,6-7,16-20,40H2,1-5H3,(H2,41,51)(H,42,55)(H,43,53)(H,44,50)(H,45,54)(H,46,52)/t23-,28-,29-,30+,31+,33-/m1/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 780.92 g/mol, XLogP of -0.54, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 99679686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).