(3S)-3-benzyl-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxo-2-(pyridin-2-ylmethyl)butanamide

C29H37N5O6 — CID 140658967

About (3S)-3-benzyl-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxo-2-(pyridin-2-ylmethyl)butanamide

(3S)-3-benzyl-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxo-2-(pyridin-2-ylmethyl)butanamide (PubChem CID 140658967) has the molecular formula C29H37N5O6 and a molecular weight of 551.64 g/mol. Its IUPAC name is (3S)-3-benzyl-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxo-2-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: (3S)-3-benzyl-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxo-2-(pyridin-2-ylmethyl)butanamide
• PubChem CID: 140658967
• Molecular Formula: C29H37N5O6
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.27
• IUPAC Name: (3S)-3-benzyl-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxo-2-(pyridin-2-ylmethyl)butanamide
• SMILES: C[C@H](NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccn1)(C(N)=O)[C@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C29H37N5O6/c1-20(32-24(35)18-34-12-14-39-15-13-34)26(37)33-29(27(30)38,17-22-10-6-7-11-31-22)23(25(36)28(2)19-40-28)16-21-8-4-3-5-9-21/h3-11,20,23H,12-19H2,1-2H3,(H2,30,38)(H,32,35)(H,33,37)/t20-,23+,28+,29?/m0/s1
• InChIKey: UZFWFGPGRDUWPL-KJCAONENSA-N
• XLogP: 0.02
• TPSA: 156.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxo-2-(pyridin-2-ylmethyl)butanamide?

The IUPAC name of (3S)-3-benzyl-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxo-2-(pyridin-2-ylmethyl)butanamide (CID 140658967) is (3S)-3-benzyl-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxo-2-(pyridin-2-ylmethyl)butanamide.

What is the SMILES notation for (3S)-3-benzyl-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxo-2-(pyridin-2-ylmethyl)butanamide?

The canonical SMILES for (3S)-3-benzyl-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxo-2-(pyridin-2-ylmethyl)butanamide is C[C@H](NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccn1)(C(N)=O)[C@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (3S)-3-benzyl-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxo-2-(pyridin-2-ylmethyl)butanamide?

The InChIKey is UZFWFGPGRDUWPL-KJCAONENSA-N. The full InChI is InChI=1S/C29H37N5O6/c1-20(32-24(35)18-34-12-14-39-15-13-34)26(37)33-29(27(30)38,17-22-10-6-7-11-31-22)23(25(36)28(2)19-40-28)16-21-8-4-3-5-9-21/h3-11,20,23H,12-19H2,1-2H3,(H2,30,38)(H,32,35)(H,33,37)/t20-,23+,28+,29?/m0/s1.

What are the key properties of (3S)-3-benzyl-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxo-2-(pyridin-2-ylmethyl)butanamide?

(3S)-3-benzyl-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxo-2-(pyridin-2-ylmethyl)butanamide has a molecular weight of 551.64 g/mol, XLogP of 0.02, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-benzyl-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxo-2-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 140658967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).