(4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid

C23H32N4O8 — CID 175736115

About (4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 175736115) has the molecular formula C23H32N4O8 and a molecular weight of 492.53 g/mol. Its IUPAC name is (4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 175736115
• Molecular Formula: C23H32N4O8
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.22
• IUPAC Name: (4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H32N4O8/c1-13(28)19(27-20(31)15-8-5-11-24-15)22(33)25-16(9-10-18(29)30)21(32)26-17(23(34)35)12-14-6-3-2-4-7-14/h2-4,6-7,13,15-17,19,24,28H,5,8-12H2,1H3,(H,25,33)(H,26,32)(H,27,31)(H,29,30)(H,34,35)/t13-,15+,16+,17+,19+/m1/s1
• InChIKey: ZXABMQLMGBKRLB-LVJIXASFSA-N
• XLogP: -1.23
• TPSA: 194.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid (CID 175736115) is (4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid?

The InChIKey is ZXABMQLMGBKRLB-LVJIXASFSA-N. The full InChI is InChI=1S/C23H32N4O8/c1-13(28)19(27-20(31)15-8-5-11-24-15)22(33)25-16(9-10-18(29)30)21(32)26-17(23(34)35)12-14-6-3-2-4-7-14/h2-4,6-7,13,15-17,19,24,28H,5,8-12H2,1H3,(H,25,33)(H,26,32)(H,27,31)(H,29,30)(H,34,35)/t13-,15+,16+,17+,19+/m1/s1.

What are the key properties of (4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 492.53 g/mol, XLogP of -1.23, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175736115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).