2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

C39H45N3O7 — CID 23307381

About 2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 23307381) has the molecular formula C39H45N3O7 and a molecular weight of 667.80 g/mol. Its IUPAC name is 2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• PubChem CID: 23307381
• Molecular Formula: C39H45N3O7
• Molecular Weight: 667.80 g/mol
• Exact Mass: 667.33
• IUPAC Name: 2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• SMILES: C=CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCNC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1
• InChI: InChI=1S/C39H45N3O7/c1-3-5-20-35(42-39(47)49-26-34-32-18-11-9-16-30(32)31-17-10-12-19-33(31)34)38(46)48-22-21-40-37(45)28(13-4-2)24-36(44)41-29(25-43)23-27-14-7-6-8-15-27/h3-4,6-12,14-19,28-29,34-35,43H,1-2,5,13,20-26H2,(H,40,45)(H,41,44)(H,42,47)/t28-,29+,35-/m0/s1
• InChIKey: CGTUUEPGVCIANT-AXJWHKOCSA-N
• XLogP: 4.82
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.80
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The IUPAC name of 2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 23307381) is 2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

What is the SMILES notation for 2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The canonical SMILES for 2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is C=CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCNC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1.

What is the InChIKey of 2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The InChIKey is CGTUUEPGVCIANT-AXJWHKOCSA-N. The full InChI is InChI=1S/C39H45N3O7/c1-3-5-20-35(42-39(47)49-26-34-32-18-11-9-16-30(32)31-17-10-12-19-33(31)34)38(46)48-22-21-40-37(45)28(13-4-2)24-36(44)41-29(25-43)23-27-14-7-6-8-15-27/h3-4,6-12,14-19,28-29,34-35,43H,1-2,5,13,20-26H2,(H,40,45)(H,41,44)(H,42,47)/t28-,29+,35-/m0/s1.

What are the key properties of 2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 667.80 g/mol, XLogP of 4.82, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 23307381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).