[(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate

C37H50N2O5 — CID 6605370

About [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate

[(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate (PubChem CID 6605370) has the molecular formula C37H50N2O5 and a molecular weight of 602.82 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate
• PubChem CID: 6605370
• Molecular Formula: C37H50N2O5
• Molecular Weight: 602.82 g/mol
• Exact Mass: 602.37
• IUPAC Name: [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate
• SMILES: C=CC[C@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@H](CC=C)Cc1ccccc1)CC1CCCCC1
• InChI: InChI=1S/C37H50N2O5/c1-3-14-31(25-35(41)38-33(26-40)23-29-18-10-6-11-19-29)36(42)39-34(24-30-20-12-7-13-21-30)27-44-37(43)32(15-4-2)22-28-16-8-5-9-17-28/h3-6,8-11,16-19,30-34,40H,1-2,7,12-15,20-27H2,(H,38,41)(H,39,42)/t31-,32-,33+,34+/m1/s1
• InChIKey: HNCKWSIHBPGZMC-WZJLIZBTSA-N
• XLogP: 5.72
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	5.72
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)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate?

The IUPAC name of [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate (CID 6605370) is [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate.

What is the SMILES notation for [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate?

The canonical SMILES for [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate is C=CC[C@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@H](CC=C)Cc1ccccc1)CC1CCCCC1.

What is the InChIKey of [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate?

The InChIKey is HNCKWSIHBPGZMC-WZJLIZBTSA-N. The full InChI is InChI=1S/C37H50N2O5/c1-3-14-31(25-35(41)38-33(26-40)23-29-18-10-6-11-19-29)36(42)39-34(24-30-20-12-7-13-21-30)27-44-37(43)32(15-4-2)22-28-16-8-5-9-17-28/h3-6,8-11,16-19,30-34,40H,1-2,7,12-15,20-27H2,(H,38,41)(H,39,42)/t31-,32-,33+,34+/m1/s1.

What are the key properties of [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate?

[(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate has a molecular weight of 602.82 g/mol, XLogP of 5.72, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate is sourced from PubChem (CID 6605370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).