(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

C23H34N4O7 — CID 175887145

About (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175887145) has the molecular formula C23H34N4O7 and a molecular weight of 478.55 g/mol. Its IUPAC name is (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 175887145
• Molecular Formula: C23H34N4O7
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.24
• IUPAC Name: (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C23H34N4O7/c1-12(2)18(24)21(31)25-16(11-14-6-8-15(29)9-7-14)20(30)26-19(13(3)28)22(32)27-10-4-5-17(27)23(33)34/h6-9,12-13,16-19,28-29H,4-5,10-11,24H2,1-3H3,(H,25,31)(H,26,30)(H,33,34)/t13-,16+,17+,18+,19+/m1/s1
• InChIKey: WRTNJVLEKZDFEQ-RUZYHRDJSA-N
• XLogP: -0.66
• TPSA: 182.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid (CID 175887145) is (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is WRTNJVLEKZDFEQ-RUZYHRDJSA-N. The full InChI is InChI=1S/C23H34N4O7/c1-12(2)18(24)21(31)25-16(11-14-6-8-15(29)9-7-14)20(30)26-19(13(3)28)22(32)27-10-4-5-17(27)23(33)34/h6-9,12-13,16-19,28-29H,4-5,10-11,24H2,1-3H3,(H,25,31)(H,26,30)(H,33,34)/t13-,16+,17+,18+,19+/m1/s1.

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

(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of -0.66, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175887145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).