[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

C54H59N3O9 — CID 23307375

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

[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 23307375) has the molecular formula C54H59N3O9 and a molecular weight of 894.08 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• PubChem CID: 23307375
• Molecular Formula: C54H59N3O9
• Molecular Weight: 894.08 g/mol
• Exact Mass: 893.43
• IUPAC Name: [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• SMILES: C=CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@H](COCc1ccccc1)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C54H59N3O9/c1-3-5-25-50(57-54(62)66-37-49-47-23-14-12-21-45(47)46-22-13-15-24-48(46)49)53(61)65-36-43(35-63-33-39-17-8-6-9-18-39)56-52(60)41(16-4-2)31-51(59)55-42(32-58)30-38-26-28-44(29-27-38)64-34-40-19-10-7-11-20-40/h3-4,6-15,17-24,26-29,41-43,49-50,58H,1-2,5,16,25,30-37H2,(H,55,59)(H,56,60)(H,57,62)/t41-,42-,43-,50-/m0/s1
• InChIKey: RKTRKEIPMZNPMF-WYUVWTTISA-N
• XLogP: 7.99
• TPSA: 161.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.08
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 23307375) is [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

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

The canonical SMILES for [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is C=CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@H](COCc1ccccc1)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1.

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

The InChIKey is RKTRKEIPMZNPMF-WYUVWTTISA-N. The full InChI is InChI=1S/C54H59N3O9/c1-3-5-25-50(57-54(62)66-37-49-47-23-14-12-21-45(47)46-22-13-15-24-48(46)49)53(61)65-36-43(35-63-33-39-17-8-6-9-18-39)56-52(60)41(16-4-2)31-51(59)55-42(32-58)30-38-26-28-44(29-27-38)64-34-40-19-10-7-11-20-40/h3-4,6-15,17-24,26-29,41-43,49-50,58H,1-2,5,16,25,30-37H2,(H,55,59)(H,56,60)(H,57,62)/t41-,42-,43-,50-/m0/s1.

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

[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 894.08 g/mol, XLogP of 7.99, 26 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 23307375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).