(2S)-2-[5-[(2R)-4-(9H-fluoren-9-ylmethoxy)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-4-oxobutan-2-yl]tetrazol-1-yl]hexanoic acid

C38H41N5O6 — CID 159733204

About (2S)-2-[5-[(2R)-4-(9H-fluoren-9-ylmethoxy)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-4-oxobutan-2-yl]tetrazol-1-yl]hexanoic acid

(2S)-2-[5-[(2R)-4-(9H-fluoren-9-ylmethoxy)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-4-oxobutan-2-yl]tetrazol-1-yl]hexanoic acid (PubChem CID 159733204) has the molecular formula C38H41N5O6 and a molecular weight of 663.78 g/mol. Its IUPAC name is (2S)-2-[5-[(2R)-4-(9H-fluoren-9-ylmethoxy)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-4-oxobutan-2-yl]tetrazol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[(2R)-4-(9H-fluoren-9-ylmethoxy)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-4-oxobutan-2-yl]tetrazol-1-yl]hexanoic acid
• PubChem CID: 159733204
• Molecular Formula: C38H41N5O6
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.31
• IUPAC Name: (2S)-2-[5-[(2R)-4-(9H-fluoren-9-ylmethoxy)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-4-oxobutan-2-yl]tetrazol-1-yl]hexanoic acid
• SMILES: CCCC[C@@H](C(=O)O)n1nnnc1[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12
• InChI: InChI=1S/C38H41N5O6/c1-5-6-18-33(36(45)46)43-35(39-40-41-43)24(20-25-22-42(37(47)49-38(2,3)4)32-19-12-11-13-26(25)32)21-34(44)48-23-31-29-16-9-7-14-27(29)28-15-8-10-17-30(28)31/h7-17,19,22,24,31,33H,5-6,18,20-21,23H2,1-4H3,(H,45,46)/t24-,33+/m1/s1
• InChIKey: QXLDANONWCDWNS-IANOAQMISA-N
• XLogP: 7.30
• TPSA: 138.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[(2R)-4-(9H-fluoren-9-ylmethoxy)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-4-oxobutan-2-yl]tetrazol-1-yl]hexanoic acid?

The IUPAC name of (2S)-2-[5-[(2R)-4-(9H-fluoren-9-ylmethoxy)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-4-oxobutan-2-yl]tetrazol-1-yl]hexanoic acid (CID 159733204) is (2S)-2-[5-[(2R)-4-(9H-fluoren-9-ylmethoxy)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-4-oxobutan-2-yl]tetrazol-1-yl]hexanoic acid.

What is the SMILES notation for (2S)-2-[5-[(2R)-4-(9H-fluoren-9-ylmethoxy)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-4-oxobutan-2-yl]tetrazol-1-yl]hexanoic acid?

The canonical SMILES for (2S)-2-[5-[(2R)-4-(9H-fluoren-9-ylmethoxy)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-4-oxobutan-2-yl]tetrazol-1-yl]hexanoic acid is CCCC[C@@H](C(=O)O)n1nnnc1[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12.

What is the InChIKey of (2S)-2-[5-[(2R)-4-(9H-fluoren-9-ylmethoxy)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-4-oxobutan-2-yl]tetrazol-1-yl]hexanoic acid?

The InChIKey is QXLDANONWCDWNS-IANOAQMISA-N. The full InChI is InChI=1S/C38H41N5O6/c1-5-6-18-33(36(45)46)43-35(39-40-41-43)24(20-25-22-42(37(47)49-38(2,3)4)32-19-12-11-13-26(25)32)21-34(44)48-23-31-29-16-9-7-14-27(29)28-15-8-10-17-30(28)31/h7-17,19,22,24,31,33H,5-6,18,20-21,23H2,1-4H3,(H,45,46)/t24-,33+/m1/s1.

What are the key properties of (2S)-2-[5-[(2R)-4-(9H-fluoren-9-ylmethoxy)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-4-oxobutan-2-yl]tetrazol-1-yl]hexanoic acid?

(2S)-2-[5-[(2R)-4-(9H-fluoren-9-ylmethoxy)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-4-oxobutan-2-yl]tetrazol-1-yl]hexanoic acid has a molecular weight of 663.78 g/mol, XLogP of 7.30, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[(2R)-4-(9H-fluoren-9-ylmethoxy)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-4-oxobutan-2-yl]tetrazol-1-yl]hexanoic acid is sourced from PubChem (CID 159733204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).