(2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C25H44N4O7 — CID 59414086

About (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 59414086) has the molecular formula C25H44N4O7 and a molecular weight of 512.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 59414086
• Molecular Formula: C25H44N4O7
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.32
• IUPAC Name: (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C25H44N4O7/c1-25(2,3)36-24(34)26-12-8-7-11-19(22(31)32)27-21(30)20(17-18-9-5-4-6-10-18)28-23(33)29-13-15-35-16-14-29/h18-20H,4-17H2,1-3H3,(H,26,34)(H,27,30)(H,28,33)(H,31,32)/t19-,20-/m0/s1
• InChIKey: CUZAHKMJWXMGBJ-PMACEKPBSA-N
• XLogP: 2.63
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 59414086) is (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is CUZAHKMJWXMGBJ-PMACEKPBSA-N. The full InChI is InChI=1S/C25H44N4O7/c1-25(2,3)36-24(34)26-12-8-7-11-19(22(31)32)27-21(30)20(17-18-9-5-4-6-10-18)28-23(33)29-13-15-35-16-14-29/h18-20H,4-17H2,1-3H3,(H,26,34)(H,27,30)(H,28,33)(H,31,32)/t19-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

(2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 512.65 g/mol, XLogP of 2.63, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 59414086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).