(2S)-N-[(2S,3R)-2-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C17H29N5O6 — CID 129032370

About (2S)-N-[(2S,3R)-2-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S,3R)-2-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 129032370) has the molecular formula C17H29N5O6 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-2-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-2-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 129032370
• Molecular Formula: C17H29N5O6
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.21
• IUPAC Name: (2S)-N-[(2S,3R)-2-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• SMILES: C[C@@H](O)[C@@](N)(C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO
• InChI: InChI=1S/C17H29N5O6/c1-10(25)17(19,9-24)20-14(26)12-4-2-6-21(12)16(28)13-5-3-7-22(13)15(27)11(18)8-23/h9-13,23,25H,2-8,18-19H2,1H3,(H,20,26)/t10-,11+,12+,13+,17-/m1/s1
• InChIKey: PMZHCCMDHSTDMZ-KEKQHROYSA-N
• XLogP: -3.36
• TPSA: 179.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-2-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S,3R)-2-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 129032370) is (2S)-N-[(2S,3R)-2-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-2-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S,3R)-2-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is C[C@@H](O)[C@@](N)(C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO.

What is the InChIKey of (2S)-N-[(2S,3R)-2-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is PMZHCCMDHSTDMZ-KEKQHROYSA-N. The full InChI is InChI=1S/C17H29N5O6/c1-10(25)17(19,9-24)20-14(26)12-4-2-6-21(12)16(28)13-5-3-7-22(13)15(27)11(18)8-23/h9-13,23,25H,2-8,18-19H2,1H3,(H,20,26)/t10-,11+,12+,13+,17-/m1/s1.

What are the key properties of (2S)-N-[(2S,3R)-2-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S,3R)-2-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 399.45 g/mol, XLogP of -3.36, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-2-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129032370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).