[(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] (2S)-2-benzylpent-4-enoate

C39H45N3O5 — CID 24893628

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] (2S)-2-benzylpent-4-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] (2S)-2-benzylpent-4-enoate (PubChem CID 24893628) has the molecular formula C39H45N3O5 and a molecular weight of 635.81 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] (2S)-2-benzylpent-4-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] (2S)-2-benzylpent-4-enoate
• PubChem CID: 24893628
• Molecular Formula: C39H45N3O5
• Molecular Weight: 635.81 g/mol
• Exact Mass: 635.34
• 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] (2S)-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)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C39H45N3O5/c1-3-13-30(24-37(44)41-33(26-43)22-29-17-9-6-10-18-29)38(45)42-34(23-32-25-40-36-20-12-11-19-35(32)36)27-47-39(46)31(14-4-2)21-28-15-7-5-8-16-28/h3-12,15-20,25,30-31,33-34,40,43H,1-2,13-14,21-24,26-27H2,(H,41,44)(H,42,45)/t30-,31-,33+,34-/m0/s1
• InChIKey: KNWRPLANXBDOPR-VMOSJODRSA-N
• XLogP: 5.48
• TPSA: 120.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.81
LogP ≤ 5	5.48
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] (2S)-2-benzylpent-4-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] (2S)-2-benzylpent-4-enoate (CID 24893628) 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] (2S)-2-benzylpent-4-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] (2S)-2-benzylpent-4-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] (2S)-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)Cc1c[nH]c2ccccc12.

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] (2S)-2-benzylpent-4-enoate?

The InChIKey is KNWRPLANXBDOPR-VMOSJODRSA-N. The full InChI is InChI=1S/C39H45N3O5/c1-3-13-30(24-37(44)41-33(26-43)22-29-17-9-6-10-18-29)38(45)42-34(23-32-25-40-36-20-12-11-19-35(32)36)27-47-39(46)31(14-4-2)21-28-15-7-5-8-16-28/h3-12,15-20,25,30-31,33-34,40,43H,1-2,13-14,21-24,26-27H2,(H,41,44)(H,42,45)/t30-,31-,33+,34-/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] (2S)-2-benzylpent-4-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] (2S)-2-benzylpent-4-enoate has a molecular weight of 635.81 g/mol, XLogP of 5.48, 19 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] (2S)-2-benzylpent-4-enoate is sourced from PubChem (CID 24893628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).