benzyl (2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-bis(methylamino)pentanoyl]amino]-3-[5-[3-[(2S)-2-(methylamino)-3-oxobutyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate

C54H70N4O7Si — CID 59831420

About benzyl (2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-bis(methylamino)pentanoyl]amino]-3-[5-[3-[(2S)-2-(methylamino)-3-oxobutyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate

benzyl (2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-bis(methylamino)pentanoyl]amino]-3-[5-[3-[(2S)-2-(methylamino)-3-oxobutyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate (PubChem CID 59831420) has the molecular formula C54H70N4O7Si and a molecular weight of 915.26 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-bis(methylamino)pentanoyl]amino]-3-[5-[3-[(2S)-2-(methylamino)-3-oxobutyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-bis(methylamino)pentanoyl]amino]-3-[5-[3-[(2S)-2-(methylamino)-3-oxobutyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate
• PubChem CID: 59831420
• Molecular Formula: C54H70N4O7Si
• Molecular Weight: 915.26 g/mol
• Exact Mass: 914.50
• IUPAC Name: benzyl (2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-bis(methylamino)pentanoyl]amino]-3-[5-[3-[(2S)-2-(methylamino)-3-oxobutyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate
• SMILES: CNC[C@@H](C[C@H](NC)C(=O)N[C@@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC)C(C)=O)c2)ccc1OCc1ccccc1)C(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C54H70N4O7Si/c1-38(59)47(56-6)31-44-29-42(25-27-50(44)62-35-39-19-13-10-14-20-39)43-26-28-51(63-36-40-21-15-11-16-22-40)45(30-43)32-49(53(61)64-37-41-23-17-12-18-24-41)58-52(60)48(57-7)33-46(34-55-5)65-66(8,9)54(2,3)4/h10-30,46-49,55-57H,31-37H2,1-9H3,(H,58,60)/t46-,47+,48+,49+/m1/s1
• InChIKey: FZPFWRXLFQVRIV-WZSNRRAMSA-N
• XLogP: 8.59
• TPSA: 136.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.26
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-bis(methylamino)pentanoyl]amino]-3-[5-[3-[(2S)-2-(methylamino)-3-oxobutyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate?

The IUPAC name of benzyl (2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-bis(methylamino)pentanoyl]amino]-3-[5-[3-[(2S)-2-(methylamino)-3-oxobutyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate (CID 59831420) is benzyl (2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-bis(methylamino)pentanoyl]amino]-3-[5-[3-[(2S)-2-(methylamino)-3-oxobutyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-bis(methylamino)pentanoyl]amino]-3-[5-[3-[(2S)-2-(methylamino)-3-oxobutyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-bis(methylamino)pentanoyl]amino]-3-[5-[3-[(2S)-2-(methylamino)-3-oxobutyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate is CNC[C@@H](C[C@H](NC)C(=O)N[C@@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC)C(C)=O)c2)ccc1OCc1ccccc1)C(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of benzyl (2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-bis(methylamino)pentanoyl]amino]-3-[5-[3-[(2S)-2-(methylamino)-3-oxobutyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate?

The InChIKey is FZPFWRXLFQVRIV-WZSNRRAMSA-N. The full InChI is InChI=1S/C54H70N4O7Si/c1-38(59)47(56-6)31-44-29-42(25-27-50(44)62-35-39-19-13-10-14-20-39)43-26-28-51(63-36-40-21-15-11-16-22-40)45(30-43)32-49(53(61)64-37-41-23-17-12-18-24-41)58-52(60)48(57-7)33-46(34-55-5)65-66(8,9)54(2,3)4/h10-30,46-49,55-57H,31-37H2,1-9H3,(H,58,60)/t46-,47+,48+,49+/m1/s1.

What are the key properties of benzyl (2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-bis(methylamino)pentanoyl]amino]-3-[5-[3-[(2S)-2-(methylamino)-3-oxobutyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate?

benzyl (2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-bis(methylamino)pentanoyl]amino]-3-[5-[3-[(2S)-2-(methylamino)-3-oxobutyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate has a molecular weight of 915.26 g/mol, XLogP of 8.59, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-bis(methylamino)pentanoyl]amino]-3-[5-[3-[(2S)-2-(methylamino)-3-oxobutyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate is sourced from PubChem (CID 59831420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).