[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate

C38H46N2O6 — CID 6606580

About [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate

[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate (PubChem CID 6606580) has the molecular formula C38H46N2O6 and a molecular weight of 626.79 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate
• PubChem CID: 6606580
• Molecular Formula: C38H46N2O6
• Molecular Weight: 626.79 g/mol
• Exact Mass: 626.34
• IUPAC Name: [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate
• SMILES: C=CCCCC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C38H46N2O6/c1-3-5-8-18-37(43)46-28-34(24-29-14-9-6-10-15-29)40-38(44)32(13-4-2)25-36(42)39-33(26-41)23-30-19-21-35(22-20-30)45-27-31-16-11-7-12-17-31/h3-4,6-7,9-12,14-17,19-22,32-34,41H,1-2,5,8,13,18,23-28H2,(H,39,42)(H,40,44)/t32-,33+,34+/m1/s1
• InChIKey: DUIGXARBTNLERK-WKNISULPSA-N
• XLogP: 5.49
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.79
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate?

The IUPAC name of [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate (CID 6606580) is [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate.

What is the SMILES notation for [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate?

The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate is C=CCCCC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1.

What is the InChIKey of [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate?

The InChIKey is DUIGXARBTNLERK-WKNISULPSA-N. The full InChI is InChI=1S/C38H46N2O6/c1-3-5-8-18-37(43)46-28-34(24-29-14-9-6-10-15-29)40-38(44)32(13-4-2)25-36(42)39-33(26-41)23-30-19-21-35(22-20-30)45-27-31-16-11-7-12-17-31/h3-4,6-7,9-12,14-17,19-22,32-34,41H,1-2,5,8,13,18,23-28H2,(H,39,42)(H,40,44)/t32-,33+,34+/m1/s1.

What are the key properties of [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate?

[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate has a molecular weight of 626.79 g/mol, XLogP of 5.49, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate is sourced from PubChem (CID 6606580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).