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

C40H47N3O5 — CID 24883957

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

[(2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-benzylhex-5-enoate (PubChem CID 24883957) has the molecular formula C40H47N3O5 and a molecular weight of 649.83 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-benzylhex-5-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-benzylhex-5-enoate
• PubChem CID: 24883957
• Molecular Formula: C40H47N3O5
• Molecular Weight: 649.83 g/mol
• Exact Mass: 649.35
• IUPAC Name: [(2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-benzylhex-5-enoate
• SMILES: C=CCC[C@H](Cc1ccccc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1
• InChI: InChI=1S/C40H47N3O5/c1-3-5-19-32(22-29-15-8-6-9-16-29)40(47)48-28-35(24-33-26-41-37-21-13-12-20-36(33)37)43-39(46)31(14-4-2)25-38(45)42-34(27-44)23-30-17-10-7-11-18-30/h3-4,6-13,15-18,20-21,26,31-32,34-35,41,44H,1-2,5,14,19,22-25,27-28H2,(H,42,45)(H,43,46)/t31-,32+,34+,35-/m0/s1
• InChIKey: KORMUXBIUBCEHK-LSHZFYPFSA-N
• XLogP: 5.87
• TPSA: 120.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.83
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
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-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-benzylhex-5-enoate?

The IUPAC name of [(2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-benzylhex-5-enoate (CID 24883957) is [(2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-benzylhex-5-enoate.

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

The canonical SMILES for [(2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-benzylhex-5-enoate is C=CCC[C@H](Cc1ccccc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1.

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

The InChIKey is KORMUXBIUBCEHK-LSHZFYPFSA-N. The full InChI is InChI=1S/C40H47N3O5/c1-3-5-19-32(22-29-15-8-6-9-16-29)40(47)48-28-35(24-33-26-41-37-21-13-12-20-36(33)37)43-39(46)31(14-4-2)25-38(45)42-34(27-44)23-30-17-10-7-11-18-30/h3-4,6-13,15-18,20-21,26,31-32,34-35,41,44H,1-2,5,14,19,22-25,27-28H2,(H,42,45)(H,43,46)/t31-,32+,34+,35-/m0/s1.

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

[(2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-benzylhex-5-enoate has a molecular weight of 649.83 g/mol, XLogP of 5.87, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-benzylhex-5-enoate is sourced from PubChem (CID 24883957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).