(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid

C32H49N7O10 — CID 175777584

About (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 175777584) has the molecular formula C32H49N7O10 and a molecular weight of 691.78 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 175777584
• Molecular Formula: C32H49N7O10
• Molecular Weight: 691.78 g/mol
• Exact Mass: 691.35
• IUPAC Name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C
• InChI: InChI=1S/C32H49N7O10/c1-16(2)12-20(33)31(47)39-11-5-6-24(39)29(45)37-23(15-40)28(44)35-21(13-18-7-9-19(41)10-8-18)27(43)38-26(17(3)4)30(46)36-22(32(48)49)14-25(34)42/h7-10,16-17,20-24,26,40-41H,5-6,11-15,33H2,1-4H3,(H2,34,42)(H,35,44)(H,36,46)(H,37,45)(H,38,43)(H,48,49)/t20-,21-,22-,23-,24-,26-/m0/s1
• InChIKey: SJRPIEPUVMXKSO-HXJPVCIYSA-N
• XLogP: -2.15
• TPSA: 283.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.78
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid (CID 175777584) is (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?

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

What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is SJRPIEPUVMXKSO-HXJPVCIYSA-N. The full InChI is InChI=1S/C32H49N7O10/c1-16(2)12-20(33)31(47)39-11-5-6-24(39)29(45)37-23(15-40)28(44)35-21(13-18-7-9-19(41)10-8-18)27(43)38-26(17(3)4)30(46)36-22(32(48)49)14-25(34)42/h7-10,16-17,20-24,26,40-41H,5-6,11-15,33H2,1-4H3,(H2,34,42)(H,35,44)(H,36,46)(H,37,45)(H,38,43)(H,48,49)/t20-,21-,22-,23-,24-,26-/m0/s1.

What are the key properties of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 691.78 g/mol, XLogP of -2.15, 18 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175777584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).