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

C33H43N7O9 — CID 132819900

About (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-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-(naphthalen-1-ylmethylamino)-3,4-dioxobutan-2-yl]butanediamide (PubChem CID 132819900) has the molecular formula C33H43N7O9 and a molecular weight of 681.75 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-(naphthalen-1-ylmethylamino)-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-(naphthalen-1-ylmethylamino)-3,4-dioxobutan-2-yl]butanediamide
• PubChem CID: 132819900
• Molecular Formula: C33H43N7O9
• Molecular Weight: 681.75 g/mol
• Exact Mass: 681.31
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-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)NCc1cccc2ccccc12)[C@H](C)O
• InChI: InChI=1S/C33H43N7O9/c1-17(28(44)33(49)35-16-22-11-7-10-21-9-5-6-12-23(21)22)36-30(46)24(15-26(34)43)38-29(45)18(2)37-32(48)27(19(3)41)39-31(47)25-13-8-14-40(25)20(4)42/h5-7,9-12,17-19,24-25,27,41H,8,13-16H2,1-4H3,(H2,34,43)(H,35,49)(H,36,46)(H,37,48)(H,38,45)(H,39,47)/t17-,18-,19-,24-,25-,27-/m0/s1
• InChIKey: PLCKKHXKAJTAEX-MRHKEUKASA-N
• XLogP: -1.73
• TPSA: 246.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.75
LogP ≤ 5	-1.73
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-(naphthalen-1-ylmethylamino)-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-(naphthalen-1-ylmethylamino)-3,4-dioxobutan-2-yl]butanediamide (CID 132819900) is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-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-(naphthalen-1-ylmethylamino)-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-(naphthalen-1-ylmethylamino)-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)NCc1cccc2ccccc12)[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-(naphthalen-1-ylmethylamino)-3,4-dioxobutan-2-yl]butanediamide?

The InChIKey is PLCKKHXKAJTAEX-MRHKEUKASA-N. The full InChI is InChI=1S/C33H43N7O9/c1-17(28(44)33(49)35-16-22-11-7-10-21-9-5-6-12-23(21)22)36-30(46)24(15-26(34)43)38-29(45)18(2)37-32(48)27(19(3)41)39-31(47)25-13-8-14-40(25)20(4)42/h5-7,9-12,17-19,24-25,27,41H,8,13-16H2,1-4H3,(H2,34,43)(H,35,49)(H,36,46)(H,37,48)(H,38,45)(H,39,47)/t17-,18-,19-,24-,25-,27-/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-(naphthalen-1-ylmethylamino)-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-(naphthalen-1-ylmethylamino)-3,4-dioxobutan-2-yl]butanediamide has a molecular weight of 681.75 g/mol, XLogP of -1.73, 15 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-(naphthalen-1-ylmethylamino)-3,4-dioxobutan-2-yl]butanediamide is sourced from PubChem (CID 132819900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).