2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

C17H27N5O9 — CID 18483037

About 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (PubChem CID 18483037) has the molecular formula C17H27N5O9 and a molecular weight of 445.43 g/mol. Its IUPAC name is 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• PubChem CID: 18483037
• Molecular Formula: C17H27N5O9
• Molecular Weight: 445.43 g/mol
• Exact Mass: 445.18
• IUPAC Name: 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H27N5O9/c18-8(3-4-12(19)24)14(27)21-10(7-23)16(29)22-5-1-2-11(22)15(28)20-9(17(30)31)6-13(25)26/h8-11,23H,1-7,18H2,(H2,19,24)(H,20,28)(H,21,27)(H,25,26)(H,30,31)
• InChIKey: XFQDQYXGFNFFRW-UHFFFAOYSA-N
• XLogP: -3.91
• TPSA: 242.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.43
LogP ≤ 5	-3.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The IUPAC name of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (CID 18483037) is 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The canonical SMILES for 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is NC(=O)CCC(N)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The InChIKey is XFQDQYXGFNFFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O9/c18-8(3-4-12(19)24)14(27)21-10(7-23)16(29)22-5-1-2-11(22)15(28)20-9(17(30)31)6-13(25)26/h8-11,23H,1-7,18H2,(H2,19,24)(H,20,28)(H,21,27)(H,25,26)(H,30,31).

What are the key properties of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid has a molecular weight of 445.43 g/mol, XLogP of -3.91, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 18483037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).