(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(tert-butylamino)-3,4-dioxobutan-2-yl]butanediamide

C26H43N7O9 — CID 132819899

About (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(tert-butylamino)-3,4-dioxobutan-2-yl]butanediamide

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(tert-butylamino)-3,4-dioxobutan-2-yl]butanediamide (PubChem CID 132819899) has the molecular formula C26H43N7O9 and a molecular weight of 597.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(tert-butylamino)-3,4-dioxobutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(tert-butylamino)-3,4-dioxobutan-2-yl]butanediamide
• PubChem CID: 132819899
• Molecular Formula: C26H43N7O9
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.31
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(tert-butylamino)-3,4-dioxobutan-2-yl]butanediamide
• SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)C(=O)NC(C)(C)C)[C@H](C)O
• InChI: InChI=1S/C26H43N7O9/c1-12(20(37)25(42)32-26(5,6)7)28-22(39)16(11-18(27)36)30-21(38)13(2)29-24(41)19(14(3)34)31-23(40)17-9-8-10-33(17)15(4)35/h12-14,16-17,19,34H,8-11H2,1-7H3,(H2,27,36)(H,28,39)(H,29,41)(H,30,38)(H,31,40)(H,32,42)/t12-,13-,14-,16-,17-,19-/m0/s1
• InChIKey: KZTZOSAQBHMPBR-JKDGDXCRSA-N
• XLogP: -3.28
• TPSA: 246.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(tert-butylamino)-3,4-dioxobutan-2-yl]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(tert-butylamino)-3,4-dioxobutan-2-yl]butanediamide (CID 132819899) is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(tert-butylamino)-3,4-dioxobutan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(tert-butylamino)-3,4-dioxobutan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(tert-butylamino)-3,4-dioxobutan-2-yl]butanediamide is CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)C(=O)NC(C)(C)C)[C@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(tert-butylamino)-3,4-dioxobutan-2-yl]butanediamide?

The InChIKey is KZTZOSAQBHMPBR-JKDGDXCRSA-N. The full InChI is InChI=1S/C26H43N7O9/c1-12(20(37)25(42)32-26(5,6)7)28-22(39)16(11-18(27)36)30-21(38)13(2)29-24(41)19(14(3)34)31-23(40)17-9-8-10-33(17)15(4)35/h12-14,16-17,19,34H,8-11H2,1-7H3,(H2,27,36)(H,28,39)(H,29,41)(H,30,38)(H,31,40)(H,32,42)/t12-,13-,14-,16-,17-,19-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(tert-butylamino)-3,4-dioxobutan-2-yl]butanediamide?

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(tert-butylamino)-3,4-dioxobutan-2-yl]butanediamide has a molecular weight of 597.67 g/mol, XLogP of -3.28, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(tert-butylamino)-3,4-dioxobutan-2-yl]butanediamide is sourced from PubChem (CID 132819899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).