[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2S)-2-benzylpent-4-enoate

C39H45N3O5 — CID 6606401

About [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2S)-2-benzylpent-4-enoate

[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2S)-2-benzylpent-4-enoate (PubChem CID 6606401) has the molecular formula C39H45N3O5 and a molecular weight of 635.81 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2S)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2S)-2-benzylpent-4-enoate
• PubChem CID: 6606401
• Molecular Formula: C39H45N3O5
• Molecular Weight: 635.81 g/mol
• Exact Mass: 635.34
• IUPAC Name: [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)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(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccccc1)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C39H45N3O5/c1-3-13-31(25-37(44)42(21-22-43)27-30-17-9-6-10-18-30)38(45)41-34(24-33-26-40-36-20-12-11-19-35(33)36)28-47-39(46)32(14-4-2)23-29-15-7-5-8-16-29/h3-12,15-20,26,31-32,34,40,43H,1-2,13-14,21-25,27-28H2,(H,41,45)/t31-,32+,34+/m1/s1
• InChIKey: MXDNLYWUXSXBEK-AXIPTUPBSA-N
• XLogP: 5.78
• TPSA: 111.73 Ų
• H-Bond Donors: 3
• 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	5.78
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-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2S)-2-benzylpent-4-enoate?

The IUPAC name of [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2S)-2-benzylpent-4-enoate (CID 6606401) is [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)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-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2S)-2-benzylpent-4-enoate?

The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)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(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccccc1)Cc1c[nH]c2ccccc12.

What is the InChIKey of [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2S)-2-benzylpent-4-enoate?

The InChIKey is MXDNLYWUXSXBEK-AXIPTUPBSA-N. The full InChI is InChI=1S/C39H45N3O5/c1-3-13-31(25-37(44)42(21-22-43)27-30-17-9-6-10-18-30)38(45)41-34(24-33-26-40-36-20-12-11-19-35(33)36)28-47-39(46)32(14-4-2)23-29-15-7-5-8-16-29/h3-12,15-20,26,31-32,34,40,43H,1-2,13-14,21-25,27-28H2,(H,41,45)/t31-,32+,34+/m1/s1.

What are the key properties of [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2S)-2-benzylpent-4-enoate?

[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)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 5.78, 19 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-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2S)-2-benzylpent-4-enoate is sourced from PubChem (CID 6606401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).