3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid

C33H42N4O7 — CID 170308702

About 3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid

3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid (PubChem CID 170308702) has the molecular formula C33H42N4O7 and a molecular weight of 606.72 g/mol. Its IUPAC name is 3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid
• PubChem CID: 170308702
• Molecular Formula: C33H42N4O7
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.31
• IUPAC Name: 3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid
• SMILES: CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)C(C(=O)N(C)C(CC(=O)O)C(=O)N(C)C)C1CCCC1
• InChI: InChI=1S/C33H42N4O7/c1-20(34-33(43)44-19-26-24-16-10-8-14-22(24)23-15-9-11-17-25(23)26)30(40)37(5)29(21-12-6-7-13-21)32(42)36(4)27(18-28(38)39)31(41)35(2)3/h8-11,14-17,20-21,26-27,29H,6-7,12-13,18-19H2,1-5H3,(H,34,43)(H,38,39)
• InChIKey: PTKAVRLGQXVNIC-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 136.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid?

The IUPAC name of 3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid (CID 170308702) is 3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid is CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)C(C(=O)N(C)C(CC(=O)O)C(=O)N(C)C)C1CCCC1.

What is the InChIKey of 3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid?

The InChIKey is PTKAVRLGQXVNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O7/c1-20(34-33(43)44-19-26-24-16-10-8-14-22(24)23-15-9-11-17-25(23)26)30(40)37(5)29(21-12-6-7-13-21)32(42)36(4)27(18-28(38)39)31(41)35(2)3/h8-11,14-17,20-21,26-27,29H,6-7,12-13,18-19H2,1-5H3,(H,34,43)(H,38,39).

What are the key properties of 3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid?

3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid has a molecular weight of 606.72 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 170308702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).