(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

C19H30N6O9 — CID 11397611

About (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (PubChem CID 11397611) has the molecular formula C19H30N6O9 and a molecular weight of 486.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• PubChem CID: 11397611
• Molecular Formula: C19H30N6O9
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.21
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• SMILES: NC(=O)CC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H30N6O9/c20-9(3-5-13(21)26)16(30)23-10(4-6-14(22)27)18(32)25-7-1-2-12(25)17(31)24-11(19(33)34)8-15(28)29/h9-12H,1-8,20H2,(H2,21,26)(H2,22,27)(H,23,30)(H,24,31)(H,28,29)(H,33,34)/t9-,10-,11-,12-/m0/s1
• InChIKey: HPZIOMCWMFWDSB-BJDJZHNGSA-N
• XLogP: -3.64
• TPSA: 265.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (CID 11397611) is (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is NC(=O)CC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The InChIKey is HPZIOMCWMFWDSB-BJDJZHNGSA-N. The full InChI is InChI=1S/C19H30N6O9/c20-9(3-5-13(21)26)16(30)23-10(4-6-14(22)27)18(32)25-7-1-2-12(25)17(31)24-11(19(33)34)8-15(28)29/h9-12H,1-8,20H2,(H2,21,26)(H2,22,27)(H,23,30)(H,24,31)(H,28,29)(H,33,34)/t9-,10-,11-,12-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid has a molecular weight of 486.48 g/mol, XLogP of -3.64, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 11397611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).