formic acid;(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

C22H35N5O5 — CID 25241671

About formic acid;(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

formic acid;(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 25241671) has the molecular formula C22H35N5O5 and a molecular weight of 449.55 g/mol. Its IUPAC name is formic acid;(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: formic acid;(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 25241671
• Molecular Formula: C22H35N5O5
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.26
• IUPAC Name: formic acid;(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NCc1ccccn1.O=CO
• InChI: InChI=1S/C21H33N5O3.CH2O2/c1-5-14(2)18(25-19(27)15(3)22-4)21(29)26-12-8-10-17(26)20(28)24-13-16-9-6-7-11-23-16;2-1-3/h6-7,9,11,14-15,17-18,22H,5,8,10,12-13H2,1-4H3,(H,24,28)(H,25,27);1H,(H,2,3)/t14-,15-,17-,18-;/m0./s1
• InChIKey: CMSRUIFRPZYUDG-CTUZEWNESA-N
• XLogP: 0.53
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of formic acid;(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 25241671) is formic acid;(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for formic acid;(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for formic acid;(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NCc1ccccn1.O=CO.

What is the InChIKey of formic acid;(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is CMSRUIFRPZYUDG-CTUZEWNESA-N. The full InChI is InChI=1S/C21H33N5O3.CH2O2/c1-5-14(2)18(25-19(27)15(3)22-4)21(29)26-12-8-10-17(26)20(28)24-13-16-9-6-7-11-23-16;2-1-3/h6-7,9,11,14-15,17-18,22H,5,8,10,12-13H2,1-4H3,(H,24,28)(H,25,27);1H,(H,2,3)/t14-,15-,17-,18-;/m0./s1.

What are the key properties of formic acid;(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

formic acid;(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 0.53, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 25241671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).