(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde

C27H34N4O5 — CID 11049307

About (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde

(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde (PubChem CID 11049307) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
• PubChem CID: 11049307
• Molecular Formula: C27H34N4O5
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.25
• IUPAC Name: (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
• SMILES: O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
• InChI: InChI=1S/C27H34N4O5/c32-18-21-9-4-14-29(21)27(36)23-11-6-16-31(23)25(34)20-8-3-7-19(17-20)24(33)30-15-5-10-22(30)26(35)28-12-1-2-13-28/h3,7-8,17-18,21-23H,1-2,4-6,9-16H2/t21-,22-,23-/m0/s1
• InChIKey: SEHMDCCJECUSPX-VABKMULXSA-N
• XLogP: 1.71
• TPSA: 98.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?

The IUPAC name of (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde (CID 11049307) is (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde.

What is the SMILES notation for (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?

The canonical SMILES for (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde is O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1.

What is the InChIKey of (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?

The InChIKey is SEHMDCCJECUSPX-VABKMULXSA-N. The full InChI is InChI=1S/C27H34N4O5/c32-18-21-9-4-14-29(21)27(36)23-11-6-16-31(23)25(34)20-8-3-7-19(17-20)24(33)30-15-5-10-22(30)26(35)28-12-1-2-13-28/h3,7-8,17-18,21-23H,1-2,4-6,9-16H2/t21-,22-,23-/m0/s1.

What are the key properties of (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?

(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde has a molecular weight of 494.59 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 11049307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).