(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C22H38N6O8 — CID 10164677

About (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 10164677) has the molecular formula C22H38N6O8 and a molecular weight of 514.58 g/mol. Its IUPAC name is (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 10164677
• Molecular Formula: C22H38N6O8
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.28
• IUPAC Name: (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O
• InChI: InChI=1S/C22H38N6O8/c1-12(2)18(21(35)26-14(6-3-4-8-23)19(33)25-11-17(31)32)27-20(34)15-7-5-9-28(15)22(36)13(24)10-16(29)30/h12-15,18H,3-11,23-24H2,1-2H3,(H,25,33)(H,26,35)(H,27,34)(H,29,30)(H,31,32)/t13-,14-,15-,18-/m0/s1
• InChIKey: ZQYFNDOGRBRGON-XSWJXKHESA-N
• XLogP: -2.27
• TPSA: 234.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 10164677) is (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O.

What is the InChIKey of (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The InChIKey is ZQYFNDOGRBRGON-XSWJXKHESA-N. The full InChI is InChI=1S/C22H38N6O8/c1-12(2)18(21(35)26-14(6-3-4-8-23)19(33)25-11-17(31)32)27-20(34)15-7-5-9-28(15)22(36)13(24)10-16(29)30/h12-15,18H,3-11,23-24H2,1-2H3,(H,25,33)(H,26,35)(H,27,34)(H,29,30)(H,31,32)/t13-,14-,15-,18-/m0/s1.

What are the key properties of (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 514.58 g/mol, XLogP of -2.27, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 10164677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).