(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

C34H52N8O12 — CID 71377839

About (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 71377839) has the molecular formula C34H52N8O12 and a molecular weight of 764.83 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 71377839
• Molecular Formula: C34H52N8O12
• Molecular Weight: 764.83 g/mol
• Exact Mass: 764.37
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C34H52N8O12/c1-16(2)12-21(35)29(48)37-17(3)28(47)38-22(13-19-7-9-20(45)10-8-19)31(50)41-27(18(4)44)33(52)42-11-5-6-25(42)32(51)39-23(14-26(36)46)30(49)40-24(15-43)34(53)54/h7-10,16-18,21-25,27,43-45H,5-6,11-15,35H2,1-4H3,(H2,36,46)(H,37,48)(H,38,47)(H,39,51)(H,40,49)(H,41,50)(H,53,54)/t17-,18+,21-,22-,23-,24-,25-,27-/m0/s1
• InChIKey: UHXYABKTXAGZLA-MSSNVOTJSA-N
• XLogP: -3.92
• TPSA: 332.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.83
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (CID 71377839) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is UHXYABKTXAGZLA-MSSNVOTJSA-N. The full InChI is InChI=1S/C34H52N8O12/c1-16(2)12-21(35)29(48)37-17(3)28(47)38-22(13-19-7-9-20(45)10-8-19)31(50)41-27(18(4)44)33(52)42-11-5-6-25(42)32(51)39-23(14-26(36)46)30(49)40-24(15-43)34(53)54/h7-10,16-18,21-25,27,43-45H,5-6,11-15,35H2,1-4H3,(H2,36,46)(H,37,48)(H,38,47)(H,39,51)(H,40,49)(H,41,50)(H,53,54)/t17-,18+,21-,22-,23-,24-,25-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 764.83 g/mol, XLogP of -3.92, 20 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 71377839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).