[1-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate

C35H46N2O5 — CID 6606831

About [1-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate

[1-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate (PubChem CID 6606831) has the molecular formula C35H46N2O5 and a molecular weight of 574.76 g/mol. Its IUPAC name is [1-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate.

Molecular Properties

• Compound Name: [1-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate
• PubChem CID: 6606831
• Molecular Formula: C35H46N2O5
• Molecular Weight: 574.76 g/mol
• Exact Mass: 574.34
• IUPAC Name: [1-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate
• SMILES: C=CCC[C@H](Cc1ccccc1)C(=O)OCC1(NC(=O)[C@H](CC=C)CC(=O)N[C@@H](CO)Cc2ccccc2)CCCC1
• InChI: InChI=1S/C35H46N2O5/c1-3-5-19-30(22-27-15-8-6-9-16-27)34(41)42-26-35(20-12-13-21-35)37-33(40)29(14-4-2)24-32(39)36-31(25-38)23-28-17-10-7-11-18-28/h3-4,6-11,15-18,29-31,38H,1-2,5,12-14,19-26H2,(H,36,39)(H,37,40)/t29-,30-,31-/m1/s1
• InChIKey: NHGNLYADZXRCJN-JFHPUIQFSA-N
• XLogP: 5.09
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.76
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate?

The IUPAC name of [1-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate (CID 6606831) is [1-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate.

What is the SMILES notation for [1-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate?

The canonical SMILES for [1-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate is C=CCC[C@H](Cc1ccccc1)C(=O)OCC1(NC(=O)[C@H](CC=C)CC(=O)N[C@@H](CO)Cc2ccccc2)CCCC1.

What is the InChIKey of [1-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate?

The InChIKey is NHGNLYADZXRCJN-JFHPUIQFSA-N. The full InChI is InChI=1S/C35H46N2O5/c1-3-5-19-30(22-27-15-8-6-9-16-27)34(41)42-26-35(20-12-13-21-35)37-33(40)29(14-4-2)24-32(39)36-31(25-38)23-28-17-10-7-11-18-28/h3-4,6-11,15-18,29-31,38H,1-2,5,12-14,19-26H2,(H,36,39)(H,37,40)/t29-,30-,31-/m1/s1.

What are the key properties of [1-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate?

[1-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate has a molecular weight of 574.76 g/mol, XLogP of 5.09, 18 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-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate is sourced from PubChem (CID 6606831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).