[(2R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

C45H49N3O7 — CID 24883940

About [(2R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

[(2R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 24883940) has the molecular formula C45H49N3O7 and a molecular weight of 743.90 g/mol. Its IUPAC name is [(2R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• PubChem CID: 24883940
• Molecular Formula: C45H49N3O7
• Molecular Weight: 743.90 g/mol
• Exact Mass: 743.36
• IUPAC Name: [(2R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• SMILES: C=CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@H](NC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C45H49N3O7/c1-3-5-25-40(47-45(53)55-30-39-37-23-14-12-21-35(37)36-22-13-15-24-38(36)39)44(52)54-31-41(33-19-10-7-11-20-33)46-43(51)34(16-4-2)28-42(50)48(26-27-49)29-32-17-8-6-9-18-32/h3-4,6-15,17-24,34,39-41,49H,1-2,5,16,25-31H2,(H,46,51)(H,47,53)/t34-,40-,41-/m0/s1
• InChIKey: UFEHNONKRAGBSO-QWDUWPBSSA-N
• XLogP: 6.86
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.90
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The IUPAC name of [(2R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 24883940) is [(2R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

What is the SMILES notation for [(2R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The canonical SMILES for [(2R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is C=CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@H](NC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1.

What is the InChIKey of [(2R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The InChIKey is UFEHNONKRAGBSO-QWDUWPBSSA-N. The full InChI is InChI=1S/C45H49N3O7/c1-3-5-25-40(47-45(53)55-30-39-37-23-14-12-21-35(37)36-22-13-15-24-38(36)39)44(52)54-31-41(33-19-10-7-11-20-33)46-43(51)34(16-4-2)28-42(50)48(26-27-49)29-32-17-8-6-9-18-32/h3-4,6-15,17-24,34,39-41,49H,1-2,5,16,25-31H2,(H,46,51)(H,47,53)/t34-,40-,41-/m0/s1.

What are the key properties of [(2R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

[(2R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 743.90 g/mol, XLogP of 6.86, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 24883940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).