(2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-2-carboxamide

C20H29N3O4 — CID 89331750

About (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-2-carboxamide (PubChem CID 89331750) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 89331750
• Molecular Formula: C20H29N3O4
• Molecular Weight: 375.47 g/mol
• Exact Mass: 375.22
• IUPAC Name: (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-2-carboxamide
• SMILES: C=C/C=C\C(=C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCC1)CN(O)C=O
• InChI: InChI=1S/C20H29N3O4/c1-3-4-7-15(2)21-19(25)18-10-6-11-23(18)20(26)17(13-22(27)14-24)12-16-8-5-9-16/h3-4,7,14,16-18,27H,1-2,5-6,8-13H2,(H,21,25)/b7-4-/t17-,18+/m1/s1
• InChIKey: GHHJFEHOMVSCBU-BGARFXKYSA-N
• XLogP: 2.00
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.47
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-2-carboxamide (CID 89331750) is (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-2-carboxamide is C=C/C=C\C(=C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCC1)CN(O)C=O.

What is the InChIKey of (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is GHHJFEHOMVSCBU-BGARFXKYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-3-4-7-15(2)21-19(25)18-10-6-11-23(18)20(26)17(13-22(27)14-24)12-16-8-5-9-16/h3-4,7,14,16-18,27H,1-2,5-6,8-13H2,(H,21,25)/b7-4-/t17-,18+/m1/s1.

What are the key properties of (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89331750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).