(3S)-3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-(2-phenylethyl)amino]-4-morpholin-4-yl-4-oxobutanoic acid

C39H45N3O7 — CID 170692401

About (3S)-3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-(2-phenylethyl)amino]-4-morpholin-4-yl-4-oxobutanoic acid

(3S)-3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-(2-phenylethyl)amino]-4-morpholin-4-yl-4-oxobutanoic acid (PubChem CID 170692401) has the molecular formula C39H45N3O7 and a molecular weight of 667.80 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-(2-phenylethyl)amino]-4-morpholin-4-yl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-(2-phenylethyl)amino]-4-morpholin-4-yl-4-oxobutanoic acid
• PubChem CID: 170692401
• Molecular Formula: C39H45N3O7
• Molecular Weight: 667.80 g/mol
• Exact Mass: 667.33
• IUPAC Name: (3S)-3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-(2-phenylethyl)amino]-4-morpholin-4-yl-4-oxobutanoic acid
• SMILES: CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)N(CCc1ccccc1)[C@@H](CC(=O)O)C(=O)N1CCOCC1)C1CCCC1
• InChI: InChI=1S/C39H45N3O7/c1-40(39(47)49-26-33-31-17-9-7-15-29(31)30-16-8-10-18-32(30)33)36(28-13-5-6-14-28)38(46)42(20-19-27-11-3-2-4-12-27)34(25-35(43)44)37(45)41-21-23-48-24-22-41/h2-4,7-12,15-18,28,33-34,36H,5-6,13-14,19-26H2,1H3,(H,43,44)/t34-,36-/m0/s1
• InChIKey: HLLZXBLEYRTUIK-GIWKVKTRSA-N
• XLogP: 5.20
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.80
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-(2-phenylethyl)amino]-4-morpholin-4-yl-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-(2-phenylethyl)amino]-4-morpholin-4-yl-4-oxobutanoic acid (CID 170692401) is (3S)-3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-(2-phenylethyl)amino]-4-morpholin-4-yl-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-(2-phenylethyl)amino]-4-morpholin-4-yl-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-(2-phenylethyl)amino]-4-morpholin-4-yl-4-oxobutanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)N(CCc1ccccc1)[C@@H](CC(=O)O)C(=O)N1CCOCC1)C1CCCC1.

What is the InChIKey of (3S)-3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-(2-phenylethyl)amino]-4-morpholin-4-yl-4-oxobutanoic acid?

The InChIKey is HLLZXBLEYRTUIK-GIWKVKTRSA-N. The full InChI is InChI=1S/C39H45N3O7/c1-40(39(47)49-26-33-31-17-9-7-15-29(31)30-16-8-10-18-32(30)33)36(28-13-5-6-14-28)38(46)42(20-19-27-11-3-2-4-12-27)34(25-35(43)44)37(45)41-21-23-48-24-22-41/h2-4,7-12,15-18,28,33-34,36H,5-6,13-14,19-26H2,1H3,(H,43,44)/t34-,36-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-(2-phenylethyl)amino]-4-morpholin-4-yl-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-(2-phenylethyl)amino]-4-morpholin-4-yl-4-oxobutanoic acid has a molecular weight of 667.80 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-(2-phenylethyl)amino]-4-morpholin-4-yl-4-oxobutanoic acid is sourced from PubChem (CID 170692401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).