(4S)-5-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C22H38N6O9 — CID 175724740

About (4S)-5-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 175724740) has the molecular formula C22H38N6O9 and a molecular weight of 530.58 g/mol. Its IUPAC name is (4S)-5-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 175724740
• Molecular Formula: C22H38N6O9
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.27
• IUPAC Name: (4S)-5-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)O
• InChI: InChI=1S/C22H38N6O9/c1-12(29)18(21(36)25-11-17(32)33)27-19(34)14(7-8-16(30)31)26-20(35)15-6-4-10-28(15)22(37)13(24)5-2-3-9-23/h12-15,18,29H,2-11,23-24H2,1H3,(H,25,36)(H,26,35)(H,27,34)(H,30,31)(H,32,33)/t12-,13+,14+,15+,18+/m1/s1
• InChIKey: ALCVVFSJGPEFIG-ZVZLPEGASA-N
• XLogP: -3.15
• TPSA: 254.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 175724740) is (4S)-5-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)O.

What is the InChIKey of (4S)-5-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is ALCVVFSJGPEFIG-ZVZLPEGASA-N. The full InChI is InChI=1S/C22H38N6O9/c1-12(29)18(21(36)25-11-17(32)33)27-19(34)14(7-8-16(30)31)26-20(35)15-6-4-10-28(15)22(37)13(24)5-2-3-9-23/h12-15,18,29H,2-11,23-24H2,1H3,(H,25,36)(H,26,35)(H,27,34)(H,30,31)(H,32,33)/t12-,13+,14+,15+,18+/m1/s1.

What are the key properties of (4S)-5-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 530.58 g/mol, XLogP of -3.15, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175724740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).