(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]methyl]phenyl]propanoic acid

C37H44N4O7 — CID 169025086

About (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]methyl]phenyl]propanoic acid

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]methyl]phenyl]propanoic acid (PubChem CID 169025086) has the molecular formula C37H44N4O7 and a molecular weight of 656.78 g/mol. Its IUPAC name is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]methyl]phenyl]propanoic acid
• PubChem CID: 169025086
• Molecular Formula: C37H44N4O7
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.32
• IUPAC Name: (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]methyl]phenyl]propanoic acid
• SMILES: CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccc(CNC(=O)N2CCN(CC(=O)OC(C)(C)C)CC2)cc1)C(=O)O
• InChI: InChI=1S/C37H44N4O7/c1-37(2,3)48-33(42)23-40-17-19-41(20-18-40)35(45)38-22-26-15-13-25(14-16-26)21-32(34(43)44)39(4)36(46)47-24-31-29-11-7-5-9-27(29)28-10-6-8-12-30(28)31/h5-16,31-32H,17-24H2,1-4H3,(H,38,45)(H,43,44)/t32-/m0/s1
• InChIKey: MMCIGBNKGZVQQK-YTTGMZPUSA-N
• XLogP: 4.73
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]methyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]methyl]phenyl]propanoic acid (CID 169025086) is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]methyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]methyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]methyl]phenyl]propanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccc(CNC(=O)N2CCN(CC(=O)OC(C)(C)C)CC2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]methyl]phenyl]propanoic acid?

The InChIKey is MMCIGBNKGZVQQK-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H44N4O7/c1-37(2,3)48-33(42)23-40-17-19-41(20-18-40)35(45)38-22-26-15-13-25(14-16-26)21-32(34(43)44)39(4)36(46)47-24-31-29-11-7-5-9-27(29)28-10-6-8-12-30(28)31/h5-16,31-32H,17-24H2,1-4H3,(H,38,45)(H,43,44)/t32-/m0/s1.

What are the key properties of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]methyl]phenyl]propanoic acid?

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 656.78 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 169025086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).