(3R)-3-benzyl-N'-[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]-2-propylbutanediamide

C39H55N5O7 — CID 140827393

About (3R)-3-benzyl-N'-[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]-2-propylbutanediamide

(3R)-3-benzyl-N'-[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]-2-propylbutanediamide (PubChem CID 140827393) has the molecular formula C39H55N5O7 and a molecular weight of 705.90 g/mol. Its IUPAC name is (3R)-3-benzyl-N'-[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]-2-propylbutanediamide.

Molecular Properties

• Compound Name: (3R)-3-benzyl-N'-[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]-2-propylbutanediamide
• PubChem CID: 140827393
• Molecular Formula: C39H55N5O7
• Molecular Weight: 705.90 g/mol
• Exact Mass: 705.41
• IUPAC Name: (3R)-3-benzyl-N'-[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]-2-propylbutanediamide
• SMILES: CCCC(NC(=O)[C@@H](CCc1ccccc1)NC(=O)CN1CCOCC1)(C(N)=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(C)CO1
• InChI: InChI=1S/C39H55N5O7/c1-5-18-39(37(40)49,30(24-29-14-10-7-11-15-29)35(47)42-32(23-27(2)3)34(46)38(4)26-51-38)43-36(48)31(17-16-28-12-8-6-9-13-28)41-33(45)25-44-19-21-50-22-20-44/h6-15,27,30-32H,5,16-26H2,1-4H3,(H2,40,49)(H,41,45)(H,42,47)(H,43,48)/t30-,31+,32-,38-,39?/m0/s1
• InChIKey: UPFDQAWTWLDISV-JQIVFHBQSA-N
• XLogP: 2.32
• TPSA: 172.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.90
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
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 (3R)-3-benzyl-N'-[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]-2-propylbutanediamide?

The IUPAC name of (3R)-3-benzyl-N'-[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]-2-propylbutanediamide (CID 140827393) is (3R)-3-benzyl-N'-[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]-2-propylbutanediamide.

What is the SMILES notation for (3R)-3-benzyl-N'-[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]-2-propylbutanediamide?

The canonical SMILES for (3R)-3-benzyl-N'-[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]-2-propylbutanediamide is CCCC(NC(=O)[C@@H](CCc1ccccc1)NC(=O)CN1CCOCC1)(C(N)=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(C)CO1.

What is the InChIKey of (3R)-3-benzyl-N'-[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]-2-propylbutanediamide?

The InChIKey is UPFDQAWTWLDISV-JQIVFHBQSA-N. The full InChI is InChI=1S/C39H55N5O7/c1-5-18-39(37(40)49,30(24-29-14-10-7-11-15-29)35(47)42-32(23-27(2)3)34(46)38(4)26-51-38)43-36(48)31(17-16-28-12-8-6-9-13-28)41-33(45)25-44-19-21-50-22-20-44/h6-15,27,30-32H,5,16-26H2,1-4H3,(H2,40,49)(H,41,45)(H,42,47)(H,43,48)/t30-,31+,32-,38-,39?/m0/s1.

What are the key properties of (3R)-3-benzyl-N'-[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]-2-propylbutanediamide?

(3R)-3-benzyl-N'-[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]-2-propylbutanediamide has a molecular weight of 705.90 g/mol, XLogP of 2.32, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-benzyl-N'-[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]-2-propylbutanediamide is sourced from PubChem (CID 140827393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).