[1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate

C30H44N2O5 — CID 6606817

About [1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate

[1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate (PubChem CID 6606817) has the molecular formula C30H44N2O5 and a molecular weight of 512.69 g/mol. Its IUPAC name is [1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate
• PubChem CID: 6606817
• Molecular Formula: C30H44N2O5
• Molecular Weight: 512.69 g/mol
• Exact Mass: 512.33
• IUPAC Name: [1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate
• SMILES: C=CCCC[C@H](Cc1ccccc1)C(=O)OCC1(NC(=O)[C@H](CC=C)CC(=O)N[C@H](C)CO)CCCC1
• InChI: InChI=1S/C30H44N2O5/c1-4-6-8-16-26(19-24-14-9-7-10-15-24)29(36)37-22-30(17-11-12-18-30)32-28(35)25(13-5-2)20-27(34)31-23(3)21-33/h4-5,7,9-10,14-15,23,25-26,33H,1-2,6,8,11-13,16-22H2,3H3,(H,31,34)(H,32,35)/t23-,25-,26-/m1/s1
• InChIKey: HKHQIERAUNBZFT-LGPLSSKUSA-N
• XLogP: 4.25
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate?

The IUPAC name of [1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate (CID 6606817) is [1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate.

What is the SMILES notation for [1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate?

The canonical SMILES for [1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate is C=CCCC[C@H](Cc1ccccc1)C(=O)OCC1(NC(=O)[C@H](CC=C)CC(=O)N[C@H](C)CO)CCCC1.

What is the InChIKey of [1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate?

The InChIKey is HKHQIERAUNBZFT-LGPLSSKUSA-N. The full InChI is InChI=1S/C30H44N2O5/c1-4-6-8-16-26(19-24-14-9-7-10-15-24)29(36)37-22-30(17-11-12-18-30)32-28(35)25(13-5-2)20-27(34)31-23(3)21-33/h4-5,7,9-10,14-15,23,25-26,33H,1-2,6,8,11-13,16-22H2,3H3,(H,31,34)(H,32,35)/t23-,25-,26-/m1/s1.

What are the key properties of [1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate?

[1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate has a molecular weight of 512.69 g/mol, XLogP of 4.25, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate is sourced from PubChem (CID 6606817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).