(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid

C31H38N4O7 — CID 169025254

About (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid

(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 169025254) has the molecular formula C31H38N4O7 and a molecular weight of 578.67 g/mol. Its IUPAC name is (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid
• PubChem CID: 169025254
• Molecular Formula: C31H38N4O7
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.27
• IUPAC Name: (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CN1CCN(C(=O)N[C@@H]2C[C@@H](C(=O)O)N(C(=O)OCC3c4ccccc4-c4ccccc43)C2)CC1
• InChI: InChI=1S/C31H38N4O7/c1-31(2,3)42-27(36)18-33-12-14-34(15-13-33)29(39)32-20-16-26(28(37)38)35(17-20)30(40)41-19-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,20,25-26H,12-19H2,1-3H3,(H,32,39)(H,37,38)/t20-,26+/m1/s1
• InChIKey: RUVDSFWBNIHEIM-IBVKSMDESA-N
• XLogP: 3.13
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid (CID 169025254) is (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)CN1CCN(C(=O)N[C@@H]2C[C@@H](C(=O)O)N(C(=O)OCC3c4ccccc4-c4ccccc43)C2)CC1.

What is the InChIKey of (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid?

The InChIKey is RUVDSFWBNIHEIM-IBVKSMDESA-N. The full InChI is InChI=1S/C31H38N4O7/c1-31(2,3)42-27(36)18-33-12-14-34(15-13-33)29(39)32-20-16-26(28(37)38)35(17-20)30(40)41-19-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,20,25-26H,12-19H2,1-3H3,(H,32,39)(H,37,38)/t20-,26+/m1/s1.

What are the key properties of (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid?

(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 578.67 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 169025254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).