tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate

C40H48N6O9 — CID 178156681

About tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate

tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate (PubChem CID 178156681) has the molecular formula C40H48N6O9 and a molecular weight of 756.86 g/mol. Its IUPAC name is tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate
• PubChem CID: 178156681
• Molecular Formula: C40H48N6O9
• Molecular Weight: 756.86 g/mol
• Exact Mass: 756.35
• IUPAC Name: tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate
• SMILES: Cc1nnc(-c2ccc(OCCOCCOCCOCCNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)nn1
• InChI: InChI=1S/C40H48N6O9/c1-27-43-45-37(46-44-27)28-13-15-29(16-14-28)53-24-23-52-22-21-51-20-19-50-18-17-41-38(48)35(25-36(47)55-40(2,3)4)42-39(49)54-26-34-32-11-7-5-9-30(32)31-10-6-8-12-33(31)34/h5-16,34-35H,17-26H2,1-4H3,(H,41,48)(H,42,49)/t35-/m0/s1
• InChIKey: KTAKOLSKDKOGGW-DHUJRADRSA-N
• XLogP: 4.43
• TPSA: 182.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.86
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate (CID 178156681) is tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate is Cc1nnc(-c2ccc(OCCOCCOCCOCCNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)nn1.

What is the InChIKey of tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate?

The InChIKey is KTAKOLSKDKOGGW-DHUJRADRSA-N. The full InChI is InChI=1S/C40H48N6O9/c1-27-43-45-37(46-44-27)28-13-15-29(16-14-28)53-24-23-52-22-21-51-20-19-50-18-17-41-38(48)35(25-36(47)55-40(2,3)4)42-39(49)54-26-34-32-11-7-5-9-30(32)31-10-6-8-12-33(31)34/h5-16,34-35H,17-26H2,1-4H3,(H,41,48)(H,42,49)/t35-/m0/s1.

What are the key properties of tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate?

tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate has a molecular weight of 756.86 g/mol, XLogP of 4.43, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 178156681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).