[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate

C34H43N3O6S2 — CID 159688022

About [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate

[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 159688022) has the molecular formula C34H43N3O6S2 and a molecular weight of 653.87 g/mol. Its IUPAC name is [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 159688022
• Molecular Formula: C34H43N3O6S2
• Molecular Weight: 653.87 g/mol
• Exact Mass: 653.26
• IUPAC Name: [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate
• SMILES: C=C1CC[C@H](C2OCCN2C(=O)OCC(C)(C)SSCCC(=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)C1
• InChI: InChI=1S/C34H43N3O6S2/c1-23-12-13-24(20-23)31-37(17-18-41-31)33(40)43-22-34(2,3)45-44-19-14-30(38)35-15-16-36-32(39)42-21-29-27-10-6-4-8-25(27)26-9-5-7-11-28(26)29/h4-11,24,29,31H,1,12-22H2,2-3H3,(H,35,38)(H,36,39)/t24-,31?/m0/s1
• InChIKey: IBSVMWXKFDLUIP-ACXKHFGCSA-N
• XLogP: 6.34
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.87
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate (CID 159688022) is [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate is C=C1CC[C@H](C2OCCN2C(=O)OCC(C)(C)SSCCC(=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)C1.

What is the InChIKey of [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is IBSVMWXKFDLUIP-ACXKHFGCSA-N. The full InChI is InChI=1S/C34H43N3O6S2/c1-23-12-13-24(20-23)31-37(17-18-41-31)33(40)43-22-34(2,3)45-44-19-14-30(38)35-15-16-36-32(39)42-21-29-27-10-6-4-8-25(27)26-9-5-7-11-28(26)29/h4-11,24,29,31H,1,12-22H2,2-3H3,(H,35,38)(H,36,39)/t24-,31?/m0/s1.

What are the key properties of [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate?

[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 653.87 g/mol, XLogP of 6.34, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 159688022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).