(2S)-4-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-oxoethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[3-(2-methoxyethoxy)propyl]amino]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

C50H78N4O18 — CID 59906659

About (2S)-4-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-oxoethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[3-(2-methoxyethoxy)propyl]amino]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

(2S)-4-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-oxoethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[3-(2-methoxyethoxy)propyl]amino]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 59906659) has the molecular formula C50H78N4O18 and a molecular weight of 1023.18 g/mol. Its IUPAC name is (2S)-4-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-oxoethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[3-(2-methoxyethoxy)propyl]amino]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-oxoethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[3-(2-methoxyethoxy)propyl]amino]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
• PubChem CID: 59906659
• Molecular Formula: C50H78N4O18
• Molecular Weight: 1023.18 g/mol
• Exact Mass: 1022.53
• IUPAC Name: (2S)-4-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-oxoethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[3-(2-methoxyethoxy)propyl]amino]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
• SMILES: COCCOCCCN(CCOCCOCCOC)C(=O)CN(CC(=O)N(CCOCCOCCOC)CCOCCOCCOC)C(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C50H78N4O18/c1-61-22-26-65-18-9-14-52(15-19-66-30-33-69-27-23-62-2)47(56)37-54(38-48(57)53(16-20-67-31-34-70-28-24-63-3)17-21-68-32-35-71-29-25-64-4)46(55)36-45(49(58)59)51-50(60)72-39-44-42-12-7-5-10-40(42)41-11-6-8-13-43(41)44/h5-8,10-13,44-45H,9,14-39H2,1-4H3,(H,51,60)(H,58,59)/t45-/m0/s1
• InChIKey: VBUWGGQMZFDNSG-GWHBCOKCSA-N
• XLogP: 1.95
• TPSA: 238.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 44
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.18
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-oxoethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[3-(2-methoxyethoxy)propyl]amino]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-oxoethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[3-(2-methoxyethoxy)propyl]amino]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (CID 59906659) is (2S)-4-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-oxoethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[3-(2-methoxyethoxy)propyl]amino]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-oxoethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[3-(2-methoxyethoxy)propyl]amino]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-oxoethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[3-(2-methoxyethoxy)propyl]amino]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is COCCOCCCN(CCOCCOCCOC)C(=O)CN(CC(=O)N(CCOCCOCCOC)CCOCCOCCOC)C(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of (2S)-4-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-oxoethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[3-(2-methoxyethoxy)propyl]amino]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?

The InChIKey is VBUWGGQMZFDNSG-GWHBCOKCSA-N. The full InChI is InChI=1S/C50H78N4O18/c1-61-22-26-65-18-9-14-52(15-19-66-30-33-69-27-23-62-2)47(56)37-54(38-48(57)53(16-20-67-31-34-70-28-24-63-3)17-21-68-32-35-71-29-25-64-4)46(55)36-45(49(58)59)51-50(60)72-39-44-42-12-7-5-10-40(42)41-11-6-8-13-43(41)44/h5-8,10-13,44-45H,9,14-39H2,1-4H3,(H,51,60)(H,58,59)/t45-/m0/s1.

What are the key properties of (2S)-4-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-oxoethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[3-(2-methoxyethoxy)propyl]amino]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?

(2S)-4-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-oxoethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[3-(2-methoxyethoxy)propyl]amino]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 1023.18 g/mol, XLogP of 1.95, 44 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-oxoethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[3-(2-methoxyethoxy)propyl]amino]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 59906659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).