(2S)-1-[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C23H33N5O7 — CID 10141260

About (2S)-1-[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10141260) has the molecular formula C23H33N5O7 and a molecular weight of 491.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 10141260
• Molecular Formula: C23H33N5O7
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.24
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C23H33N5O7/c1-13(2)20(22(33)28-9-3-4-17(28)23(34)35)27-19(31)12-25-21(32)16(26-18(30)11-24)10-14-5-7-15(29)8-6-14/h5-8,13,16-17,20,29H,3-4,9-12,24H2,1-2H3,(H,25,32)(H,26,30)(H,27,31)(H,34,35)/t16-,17-,20-/m0/s1
• InChIKey: PTBXCMONUCSWHX-ZWOKBUDYSA-N
• XLogP: -1.29
• TPSA: 191.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 10141260) is (2S)-1-[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is PTBXCMONUCSWHX-ZWOKBUDYSA-N. The full InChI is InChI=1S/C23H33N5O7/c1-13(2)20(22(33)28-9-3-4-17(28)23(34)35)27-19(31)12-25-21(32)16(26-18(30)11-24)10-14-5-7-15(29)8-6-14/h5-8,13,16-17,20,29H,3-4,9-12,24H2,1-2H3,(H,25,32)(H,26,30)(H,27,31)(H,34,35)/t16-,17-,20-/m0/s1.

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

(2S)-1-[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 491.55 g/mol, XLogP of -1.29, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10141260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).