tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate

C38H46N4O7 — CID 102460551

About tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate

tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate (PubChem CID 102460551) has the molecular formula C38H46N4O7 and a molecular weight of 690.66 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate
• PubChem CID: 102460551
• Molecular Formula: C38H46N4O7
• Molecular Weight: 690.66 g/mol
• Exact Mass: 690.38
• IUPAC Name: tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CN[13C](=O)[13C@H]([13CH2][13c]1[13cH][13cH][13cH][13cH][13cH]1)[15NH][13C](=O)[13C@H]([13CH3])[15NH][13C](=O)[13C@@H]([15NH]C(=O)OCC1c2ccccc2-c2ccccc21)[13CH]([13CH3])[13CH3]
• InChI: InChI=1S/C38H46N4O7/c1-23(2)33(42-37(47)48-22-30-28-18-12-10-16-26(28)27-17-11-13-19-29(27)30)36(46)40-24(3)34(44)41-31(20-25-14-8-7-9-15-25)35(45)39-21-32(43)49-38(4,5)6/h7-19,23-24,30-31,33H,20-22H2,1-6H3,(H,39,45)(H,40,46)(H,41,44)(H,42,47)/t24-,31-,33-/m0/s1/i1+1,2+1,3+1,7+1,8+1,9+1,14+1,15+1,20+1,23+1,24+1,25+1,31+1,33+1,34+1,35+1,36+1,40+1,41+1,42+1
• InChIKey: MQDDZEMUOFZYSW-LISDBHKGSA-N
• XLogP: 4.24
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.66
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate (CID 102460551) is tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate is CC(C)(C)OC(=O)CN[13C](=O)[13C@H]([13CH2][13c]1[13cH][13cH][13cH][13cH][13cH]1)[15NH][13C](=O)[13C@H]([13CH3])[15NH][13C](=O)[13C@@H]([15NH]C(=O)OCC1c2ccccc2-c2ccccc21)[13CH]([13CH3])[13CH3].

What is the InChIKey of tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate?

The InChIKey is MQDDZEMUOFZYSW-LISDBHKGSA-N. The full InChI is InChI=1S/C38H46N4O7/c1-23(2)33(42-37(47)48-22-30-28-18-12-10-16-26(28)27-17-11-13-19-29(27)30)36(46)40-24(3)34(44)41-31(20-25-14-8-7-9-15-25)35(45)39-21-32(43)49-38(4,5)6/h7-19,23-24,30-31,33H,20-22H2,1-6H3,(H,39,45)(H,40,46)(H,41,44)(H,42,47)/t24-,31-,33-/m0/s1/i1+1,2+1,3+1,7+1,8+1,9+1,14+1,15+1,20+1,23+1,24+1,25+1,31+1,33+1,34+1,35+1,36+1,40+1,41+1,42+1.

What are the key properties of tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate?

tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate has a molecular weight of 690.66 g/mol, XLogP of 4.24, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate is sourced from PubChem (CID 102460551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).