benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate

C33H50N4O7 — CID 175918212

About benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate

benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate (PubChem CID 175918212) has the molecular formula C33H50N4O7 and a molecular weight of 614.78 g/mol. Its IUPAC name is benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate
• PubChem CID: 175918212
• Molecular Formula: C33H50N4O7
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.37
• IUPAC Name: benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate
• SMILES: CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H50N4O7/c1-22(2)19-25(31(41)43-21-23-13-8-6-9-14-23)35-27(38)20-34-29(39)26-17-12-18-37(26)30(40)28(24-15-10-7-11-16-24)36-32(42)44-33(3,4)5/h6,8-9,13-14,22,24-26,28H,7,10-12,15-21H2,1-5H3,(H,34,39)(H,35,38)(H,36,42)/t25-,26+,28-/m1/s1
• InChIKey: GNKIPGAWVVKXTE-FULLSBAXSA-N
• XLogP: 3.84
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate?

The IUPAC name of benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate (CID 175918212) is benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate.

What is the SMILES notation for benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate?

The canonical SMILES for benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate is CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate?

The InChIKey is GNKIPGAWVVKXTE-FULLSBAXSA-N. The full InChI is InChI=1S/C33H50N4O7/c1-22(2)19-25(31(41)43-21-23-13-8-6-9-14-23)35-27(38)20-34-29(39)26-17-12-18-37(26)30(40)28(24-15-10-7-11-16-24)36-32(42)44-33(3,4)5/h6,8-9,13-14,22,24-26,28H,7,10-12,15-21H2,1-5H3,(H,34,39)(H,35,38)(H,36,42)/t25-,26+,28-/m1/s1.

What are the key properties of benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate?

benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate has a molecular weight of 614.78 g/mol, XLogP of 3.84, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 175918212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).