benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate

C49H60N4O7 — CID 54298629

About benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate (PubChem CID 54298629) has the molecular formula C49H60N4O7 and a molecular weight of 817.04 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate
• PubChem CID: 54298629
• Molecular Formula: C49H60N4O7
• Molecular Weight: 817.04 g/mol
• Exact Mass: 816.45
• IUPAC Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate
• SMILES: Cc1ccccc1C[C@H](NC(=O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C49H60N4O7/c1-30(2)26-41(47(57)59-28-33-19-10-9-11-20-33)51-46(56)43(49(6,7)8)53-44(54)40(27-34-21-13-12-18-32(34)5)50-45(55)42(31(3)4)52-48(58)60-29-39-37-24-16-14-22-35(37)36-23-15-17-25-38(36)39/h9-25,30-31,39-43H,26-29H2,1-8H3,(H,50,55)(H,51,56)(H,52,58)(H,53,54)/t40-,41-,42+,43+/m0/s1
• InChIKey: SCOTUILUCZBFDB-SKQWTEPWSA-N
• XLogP: 7.39
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.04
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate (CID 54298629) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate is Cc1ccccc1C[C@H](NC(=O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)C(C)(C)C.

What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate?

The InChIKey is SCOTUILUCZBFDB-SKQWTEPWSA-N. The full InChI is InChI=1S/C49H60N4O7/c1-30(2)26-41(47(57)59-28-33-19-10-9-11-20-33)51-46(56)43(49(6,7)8)53-44(54)40(27-34-21-13-12-18-32(34)5)50-45(55)42(31(3)4)52-48(58)60-29-39-37-24-16-14-22-35(37)36-23-15-17-25-38(36)39/h9-25,30-31,39-43H,26-29H2,1-8H3,(H,50,55)(H,51,56)(H,52,58)(H,53,54)/t40-,41-,42+,43+/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate?

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate has a molecular weight of 817.04 g/mol, XLogP of 7.39, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 54298629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).