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

C38H46N2O6 — CID 135961085

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

[(1S,2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate (PubChem CID 135961085) has the molecular formula C38H46N2O6 and a molecular weight of 626.79 g/mol. Its IUPAC name is [(1S,2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(1S,2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate
• PubChem CID: 135961085
• Molecular Formula: C38H46N2O6
• Molecular Weight: 626.79 g/mol
• Exact Mass: 626.34
• IUPAC Name: [(1S,2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate
• SMILES: C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC)[C@@H](OC(=O)[C@H](CC=C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H46N2O6/c1-4-15-31(25-35(42)39-33(26-41)24-29-19-11-7-12-20-29)37(43)40-34(27-45-3)36(30-21-13-8-14-22-30)46-38(44)32(16-5-2)23-28-17-9-6-10-18-28/h4-14,17-22,31-34,36,41H,1-2,15-16,23-27H2,3H3,(H,39,42)(H,40,43)/t31-,32+,33-,34-,36-/m0/s1
• InChIKey: KWFDEDRBQCFUFR-ILZDGHJBSA-N
• XLogP: 5.14
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.79
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate?

The IUPAC name of [(1S,2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate (CID 135961085) is [(1S,2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate.

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

The canonical SMILES for [(1S,2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate is C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC)[C@@H](OC(=O)[C@H](CC=C)Cc1ccccc1)c1ccccc1.

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

The InChIKey is KWFDEDRBQCFUFR-ILZDGHJBSA-N. The full InChI is InChI=1S/C38H46N2O6/c1-4-15-31(25-35(42)39-33(26-41)24-29-19-11-7-12-20-29)37(43)40-34(27-45-3)36(30-21-13-8-14-22-30)46-38(44)32(16-5-2)23-28-17-9-6-10-18-28/h4-14,17-22,31-34,36,41H,1-2,15-16,23-27H2,3H3,(H,39,42)(H,40,43)/t31-,32+,33-,34-,36-/m0/s1.

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

[(1S,2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate has a molecular weight of 626.79 g/mol, XLogP of 5.14, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate is sourced from PubChem (CID 135961085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).