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

C39H46N2O7 — CID 6605974

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

[(2R)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate (PubChem CID 6605974) has the molecular formula C39H46N2O7 and a molecular weight of 654.80 g/mol. Its IUPAC name is [(2R)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate
• PubChem CID: 6605974
• Molecular Formula: C39H46N2O7
• Molecular Weight: 654.80 g/mol
• Exact Mass: 654.33
• IUPAC Name: [(2R)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate
• SMILES: C=CCC[C@H](Cc1ccccc1)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C39H46N2O7/c1-3-5-22-33(23-29-16-9-6-10-17-29)38(45)48-28-35(39(46)47-27-31-20-13-8-14-21-31)41-37(44)32(15-4-2)25-36(43)40-34(26-42)24-30-18-11-7-12-19-30/h3-4,6-14,16-21,32-35,42H,1-2,5,15,22-28H2,(H,40,43)(H,41,44)/t32-,33-,34+,35-/m1/s1
• InChIKey: NSVGVWYEYXWPPV-NDLNHBFLSA-N
• XLogP: 4.89
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.80
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate (CID 6605974) is [(2R)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate.

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

The canonical SMILES for [(2R)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate is C=CCC[C@H](Cc1ccccc1)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)OCc1ccccc1.

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

The InChIKey is NSVGVWYEYXWPPV-NDLNHBFLSA-N. The full InChI is InChI=1S/C39H46N2O7/c1-3-5-22-33(23-29-16-9-6-10-17-29)38(45)48-28-35(39(46)47-27-31-20-13-8-14-21-31)41-37(44)32(15-4-2)25-36(43)40-34(26-42)24-30-18-11-7-12-19-30/h3-4,6-14,16-21,32-35,42H,1-2,5,15,22-28H2,(H,40,43)(H,41,44)/t32-,33-,34+,35-/m1/s1.

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

[(2R)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate has a molecular weight of 654.80 g/mol, XLogP of 4.89, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate is sourced from PubChem (CID 6605974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).