(2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-morpholin-4-ylacetyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide

C28H39N5O6 — CID 129071788

About (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-morpholin-4-ylacetyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide

(2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-morpholin-4-ylacetyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide (PubChem CID 129071788) has the molecular formula C28H39N5O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-morpholin-4-ylacetyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-morpholin-4-ylacetyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide
• PubChem CID: 129071788
• Molecular Formula: C28H39N5O6
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.29
• IUPAC Name: (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-morpholin-4-ylacetyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CN1CCOCC1)C(=O)NCc1cccc2ccccc12
• InChI: InChI=1S/C28H39N5O6/c1-19(26(36)29-17-21-10-7-9-20-8-5-6-11-22(20)21)30-27(37)23(16-24(34)32-39-28(2,3)4)31-25(35)18-33-12-14-38-15-13-33/h5-11,19,23H,12-18H2,1-4H3,(H,29,36)(H,30,37)(H,31,35)(H,32,34)/t19-,23-/m0/s1
• InChIKey: IFSHPYDBGCJZAJ-CVDCTZTESA-N
• XLogP: 1.01
• TPSA: 138.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-morpholin-4-ylacetyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide?

The IUPAC name of (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-morpholin-4-ylacetyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide (CID 129071788) is (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-morpholin-4-ylacetyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide.

What is the SMILES notation for (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-morpholin-4-ylacetyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide?

The canonical SMILES for (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-morpholin-4-ylacetyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide is C[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CN1CCOCC1)C(=O)NCc1cccc2ccccc12.

What is the InChIKey of (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-morpholin-4-ylacetyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide?

The InChIKey is IFSHPYDBGCJZAJ-CVDCTZTESA-N. The full InChI is InChI=1S/C28H39N5O6/c1-19(26(36)29-17-21-10-7-9-20-8-5-6-11-22(20)21)30-27(37)23(16-24(34)32-39-28(2,3)4)31-25(35)18-33-12-14-38-15-13-33/h5-11,19,23H,12-18H2,1-4H3,(H,29,36)(H,30,37)(H,31,35)(H,32,34)/t19-,23-/m0/s1.

What are the key properties of (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-morpholin-4-ylacetyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide?

(2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-morpholin-4-ylacetyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide has a molecular weight of 541.65 g/mol, XLogP of 1.01, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-morpholin-4-ylacetyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 129071788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).