3-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-carboxypropanoyl]amino]benzoic acid

C37H50N6O12 — CID 58789798

About 3-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-carboxypropanoyl]amino]benzoic acid

3-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-carboxypropanoyl]amino]benzoic acid (PubChem CID 58789798) has the molecular formula C37H50N6O12 and a molecular weight of 770.84 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-carboxypropanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-carboxypropanoyl]amino]benzoic acid
• PubChem CID: 58789798
• Molecular Formula: C37H50N6O12
• Molecular Weight: 770.84 g/mol
• Exact Mass: 770.35
• IUPAC Name: 3-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-carboxypropanoyl]amino]benzoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1cccc(C(=O)O)c1
• InChI: InChI=1S/C37H50N6O12/c1-19(2)15-26(41-35(52)30(20(3)4)43-32(49)24(38)13-14-28(44)45)34(51)40-25(16-21-9-6-5-7-10-21)31(48)36(53)42-27(18-29(46)47)33(50)39-23-12-8-11-22(17-23)37(54)55/h5-12,17,19-20,24-27,30-31,48H,13-16,18,38H2,1-4H3,(H,39,50)(H,40,51)(H,41,52)(H,42,53)(H,43,49)(H,44,45)(H,46,47)(H,54,55)/t24-,25-,26-,27-,30-,31+/m0/s1
• InChIKey: HAFZXLNINLGSIS-MOHVHDDESA-N
• XLogP: 0.23
• TPSA: 303.65 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.84
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-carboxypropanoyl]amino]benzoic acid?

The IUPAC name of 3-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-carboxypropanoyl]amino]benzoic acid (CID 58789798) is 3-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-carboxypropanoyl]amino]benzoic acid.

What is the SMILES notation for 3-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-carboxypropanoyl]amino]benzoic acid?

The canonical SMILES for 3-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-carboxypropanoyl]amino]benzoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-carboxypropanoyl]amino]benzoic acid?

The InChIKey is HAFZXLNINLGSIS-MOHVHDDESA-N. The full InChI is InChI=1S/C37H50N6O12/c1-19(2)15-26(41-35(52)30(20(3)4)43-32(49)24(38)13-14-28(44)45)34(51)40-25(16-21-9-6-5-7-10-21)31(48)36(53)42-27(18-29(46)47)33(50)39-23-12-8-11-22(17-23)37(54)55/h5-12,17,19-20,24-27,30-31,48H,13-16,18,38H2,1-4H3,(H,39,50)(H,40,51)(H,41,52)(H,42,53)(H,43,49)(H,44,45)(H,46,47)(H,54,55)/t24-,25-,26-,27-,30-,31+/m0/s1.

What are the key properties of 3-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-carboxypropanoyl]amino]benzoic acid?

3-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-carboxypropanoyl]amino]benzoic acid has a molecular weight of 770.84 g/mol, XLogP of 0.23, 22 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-carboxypropanoyl]amino]benzoic acid is sourced from PubChem (CID 58789798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).