(2S)-3-[[6-amino-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-2-hydroxy-5-methylhexanoic acid

C32H46N4O7 — CID 70052295

About (2S)-3-[[6-amino-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-2-hydroxy-5-methylhexanoic acid

(2S)-3-[[6-amino-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-2-hydroxy-5-methylhexanoic acid (PubChem CID 70052295) has the molecular formula C32H46N4O7 and a molecular weight of 598.74 g/mol. Its IUPAC name is (2S)-3-[[6-amino-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-2-hydroxy-5-methylhexanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[6-amino-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-2-hydroxy-5-methylhexanoic acid
• PubChem CID: 70052295
• Molecular Formula: C32H46N4O7
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.34
• IUPAC Name: (2S)-3-[[6-amino-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-2-hydroxy-5-methylhexanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)[C@H](O)C(=O)O
• InChI: InChI=1S/C32H46N4O7/c1-21(2)18-27(29(38)32(41)42)35-31(40)26(12-5-6-13-33)34-30(39)24(20-28(37)36-14-16-43-17-15-36)19-23-10-7-9-22-8-3-4-11-25(22)23/h3-4,7-11,21,24,26-27,29,38H,5-6,12-20,33H2,1-2H3,(H,34,39)(H,35,40)(H,41,42)/t24?,26?,27?,29-/m0/s1
• InChIKey: QZGWAZGAKPXOMN-ROXPMHNTSA-N
• XLogP: 1.84
• TPSA: 171.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[6-amino-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-2-hydroxy-5-methylhexanoic acid?

The IUPAC name of (2S)-3-[[6-amino-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-2-hydroxy-5-methylhexanoic acid (CID 70052295) is (2S)-3-[[6-amino-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-2-hydroxy-5-methylhexanoic acid.

What is the SMILES notation for (2S)-3-[[6-amino-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-2-hydroxy-5-methylhexanoic acid?

The canonical SMILES for (2S)-3-[[6-amino-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-2-hydroxy-5-methylhexanoic acid is CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)[C@H](O)C(=O)O.

What is the InChIKey of (2S)-3-[[6-amino-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-2-hydroxy-5-methylhexanoic acid?

The InChIKey is QZGWAZGAKPXOMN-ROXPMHNTSA-N. The full InChI is InChI=1S/C32H46N4O7/c1-21(2)18-27(29(38)32(41)42)35-31(40)26(12-5-6-13-33)34-30(39)24(20-28(37)36-14-16-43-17-15-36)19-23-10-7-9-22-8-3-4-11-25(22)23/h3-4,7-11,21,24,26-27,29,38H,5-6,12-20,33H2,1-2H3,(H,34,39)(H,35,40)(H,41,42)/t24?,26?,27?,29-/m0/s1.

What are the key properties of (2S)-3-[[6-amino-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-2-hydroxy-5-methylhexanoic acid?

(2S)-3-[[6-amino-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-2-hydroxy-5-methylhexanoic acid has a molecular weight of 598.74 g/mol, XLogP of 1.84, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[6-amino-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-2-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 70052295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).