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

C42H49N3O7 — CID 42621085

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

[(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 42621085) has the molecular formula C42H49N3O7 and a molecular weight of 707.87 g/mol. Its IUPAC name is [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

• Compound Name: [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• PubChem CID: 42621085
• Molecular Formula: C42H49N3O7
• Molecular Weight: 707.87 g/mol
• Exact Mass: 707.36
• IUPAC Name: [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• SMILES: C=CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H](CNC(=O)[C@@H](CC=C)CC(=O)NC1(CO)CCCC1)c1ccccc1
• InChI: InChI=1S/C42H49N3O7/c1-3-5-22-36(44-41(50)51-27-35-33-20-11-9-18-31(33)32-19-10-12-21-34(32)35)40(49)52-37(29-16-7-6-8-17-29)26-43-39(48)30(15-4-2)25-38(47)45-42(28-46)23-13-14-24-42/h3-4,6-12,16-21,30,35-37,46H,1-2,5,13-15,22-28H2,(H,43,48)(H,44,50)(H,45,47)/t30-,36-,37-/m0/s1
• InChIKey: XFKSCOBIQYZTDV-UOPCVZPCSA-N
• XLogP: 6.26
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.87
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	4
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 [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The IUPAC name of [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 42621085) is [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

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

The canonical SMILES for [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is C=CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H](CNC(=O)[C@@H](CC=C)CC(=O)NC1(CO)CCCC1)c1ccccc1.

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

The InChIKey is XFKSCOBIQYZTDV-UOPCVZPCSA-N. The full InChI is InChI=1S/C42H49N3O7/c1-3-5-22-36(44-41(50)51-27-35-33-20-11-9-18-31(33)32-19-10-12-21-34(32)35)40(49)52-37(29-16-7-6-8-17-29)26-43-39(48)30(15-4-2)25-38(47)45-42(28-46)23-13-14-24-42/h3-4,6-12,16-21,30,35-37,46H,1-2,5,13-15,22-28H2,(H,43,48)(H,44,50)(H,45,47)/t30-,36-,37-/m0/s1.

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

[(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 707.87 g/mol, XLogP of 6.26, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 42621085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).