[(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

C41H49N3O8 — CID 24893843

About [(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

[(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 24893843) has the molecular formula C41H49N3O8 and a molecular weight of 711.86 g/mol. Its IUPAC name is [(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

• Compound Name: [(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• PubChem CID: 24893843
• Molecular Formula: C41H49N3O8
• Molecular Weight: 711.86 g/mol
• Exact Mass: 711.35
• IUPAC Name: [(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• SMILES: C=CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H](c1ccccc1)[C@H](COC)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](C)CO
• InChI: InChI=1S/C41H49N3O8/c1-5-7-22-35(44-41(49)51-25-34-32-20-13-11-18-30(32)31-19-12-14-21-33(31)34)40(48)52-38(28-16-9-8-10-17-28)36(26-50-4)43-39(47)29(15-6-2)23-37(46)42-27(3)24-45/h5-6,8-14,16-21,27,29,34-36,38,45H,1-2,7,15,22-26H2,3-4H3,(H,42,46)(H,43,47)(H,44,49)/t27-,29+,35+,36+,38+/m1/s1
• InChIKey: JHJAFFTWSMXLRM-DPPDFPMVSA-N
• XLogP: 5.36
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The IUPAC name of [(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 24893843) is [(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

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

The canonical SMILES for [(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is C=CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H](c1ccccc1)[C@H](COC)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](C)CO.

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

The InChIKey is JHJAFFTWSMXLRM-DPPDFPMVSA-N. The full InChI is InChI=1S/C41H49N3O8/c1-5-7-22-35(44-41(49)51-25-34-32-20-13-11-18-30(32)31-19-12-14-21-33(31)34)40(48)52-38(28-16-9-8-10-17-28)36(26-50-4)43-39(47)29(15-6-2)23-37(46)42-27(3)24-45/h5-6,8-14,16-21,27,29,34-36,38,45H,1-2,7,15,22-26H2,3-4H3,(H,42,46)(H,43,47)(H,44,49)/t27-,29+,35+,36+,38+/m1/s1.

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

[(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 711.86 g/mol, XLogP of 5.36, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 24893843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).