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

C35H48N2O5 — CID 6605781

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

[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhex-5-enoate (PubChem CID 6605781) has the molecular formula C35H48N2O5 and a molecular weight of 576.78 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhex-5-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhex-5-enoate
• PubChem CID: 6605781
• Molecular Formula: C35H48N2O5
• Molecular Weight: 576.78 g/mol
• Exact Mass: 576.36
• IUPAC Name: [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (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(C)(C)C
• InChI: InChI=1S/C35H48N2O5/c1-6-8-20-29(21-26-16-11-9-12-17-26)34(41)42-25-31(35(3,4)5)37-33(40)28(15-7-2)23-32(39)36-30(24-38)22-27-18-13-10-14-19-27/h6-7,9-14,16-19,28-31,38H,1-2,8,15,20-25H2,3-5H3,(H,36,39)(H,37,40)/t28-,29-,30-,31-/m1/s1
• InChIKey: ZMXPJKFALKULOK-OMRVPHBLSA-N
• XLogP: 5.19
• 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	576.78
LogP ≤ 5	5.19
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 [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhex-5-enoate?

The IUPAC name of [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhex-5-enoate (CID 6605781) is [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhex-5-enoate.

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

The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (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(C)(C)C.

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

The InChIKey is ZMXPJKFALKULOK-OMRVPHBLSA-N. The full InChI is InChI=1S/C35H48N2O5/c1-6-8-20-29(21-26-16-11-9-12-17-26)34(41)42-25-31(35(3,4)5)37-33(40)28(15-7-2)23-32(39)36-30(24-38)22-27-18-13-10-14-19-27/h6-7,9-14,16-19,28-31,38H,1-2,8,15,20-25H2,3-5H3,(H,36,39)(H,37,40)/t28-,29-,30-,31-/m1/s1.

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

[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhex-5-enoate has a molecular weight of 576.78 g/mol, XLogP of 5.19, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhex-5-enoate is sourced from PubChem (CID 6605781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).