[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

C41H47N3O7 — CID 6606252

About [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 6606252) has the molecular formula C41H47N3O7 and a molecular weight of 693.84 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• PubChem CID: 6606252
• Molecular Formula: C41H47N3O7
• Molecular Weight: 693.84 g/mol
• Exact Mass: 693.34
• IUPAC Name: [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-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)N1CCC[C@H]1CO)c1ccccc1
• InChI: InChI=1S/C41H47N3O7/c1-3-5-22-36(43-41(49)51-26-35-33-20-11-9-18-31(33)32-19-10-12-21-34(32)35)40(48)50-27-37(28-15-7-6-8-16-28)42-39(47)29(14-4-2)24-38(46)44-23-13-17-30(44)25-45/h3-4,6-12,15-16,18-21,29-30,35-37,45H,1-2,5,13-14,17,22-27H2,(H,42,47)(H,43,49)/t29-,30+,36+,37-/m1/s1
• InChIKey: FYWCSNPHQAUYCJ-BWQKDMLSSA-N
• XLogP: 5.83
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.84
LogP ≤ 5	5.83
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 [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The IUPAC name of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 6606252) is [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

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

The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-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)N1CCC[C@H]1CO)c1ccccc1.

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

The InChIKey is FYWCSNPHQAUYCJ-BWQKDMLSSA-N. The full InChI is InChI=1S/C41H47N3O7/c1-3-5-22-36(43-41(49)51-26-35-33-20-11-9-18-31(33)32-19-10-12-21-34(32)35)40(48)50-27-37(28-15-7-6-8-16-28)42-39(47)29(14-4-2)24-38(46)44-23-13-17-30(44)25-45/h3-4,6-12,15-16,18-21,29-30,35-37,45H,1-2,5,13-14,17,22-27H2,(H,42,47)(H,43,49)/t29-,30+,36+,37-/m1/s1.

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

[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 693.84 g/mol, XLogP of 5.83, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 6606252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).