benzyl (2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoate

C49H74N4O7Si — CID 46178216

IUPACbenzyl (2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoate
SMILESCC(C)C[C@@H](COC(=O)[C@@H](CC(C)C)NC(=O)N[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(C)C)NC(=O)N[C@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C49H74N4O7Si/c1-34(2)27-39(50-47(56)52-43(29-36(5)6)45(54)58-31-38-21-15-12-16-22-38)32-59-46(55)44(30-37(7)8)53-48(57)51-40(28-35(3)4)33-60-61(49(9,10)11,41-23-17-13-18-24-41)42-25-19-14-20-26-42/h12-26,34-37,39-40,43-44H,27-33H2,1-11H3,(H2,50,52,56)(H2,51,53,57)/t39-,40-,43+,44+/m0/s1
InChIKeyDSDJXVQCZGUUIL-XCIZVNRNSA-N
MW859.24 g/mol
LogP8.11
Rot. Bonds23

About benzyl (2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoate

benzyl (2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoate (PubChem CID 46178216) has the molecular formula C49H74N4O7Si and a molecular weight of 859.24 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoate
PubChem CID46178216
Molecular FormulaC49H74N4O7Si
Molecular Weight859.24 g/mol
Exact Mass858.53
IUPAC Namebenzyl (2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoate
SMILESCC(C)C[C@@H](COC(=O)[C@@H](CC(C)C)NC(=O)N[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(C)C)NC(=O)N[C@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C49H74N4O7Si/c1-34(2)27-39(50-47(56)52-43(29-36(5)6)45(54)58-31-38-21-15-12-16-22-38)32-59-46(55)44(30-37(7)8)53-48(57)51-40(28-35(3)4)33-60-61(49(9,10)11,41-23-17-13-18-24-41)42-25-19-14-20-26-42/h12-26,34-37,39-40,43-44H,27-33H2,1-11H3,(H2,50,52,56)(H2,51,53,57)/t39-,40-,43+,44+/m0/s1
InChIKeyDSDJXVQCZGUUIL-XCIZVNRNSA-N
XLogP8.11
TPSA144.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.24
LogP ≤ 58.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoate with MolForge

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Related Compounds

benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 45142389
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 66637054
benzyl N-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 169099958
benzyl N-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 171482171
(3S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-7-phenyl-6-(phenylmethoxycarbonylamino)heptanoic acid
CID 11018332
benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate
CID 91350723
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate
CID 7408458
methyl (2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-methylpentanoate
CID 11553115
benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate
CID 59706043
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoate?
The IUPAC name of benzyl (2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoate (CID 46178216) is benzyl (2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoate?
The canonical SMILES for benzyl (2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoate is CC(C)C[C@@H](COC(=O)[C@@H](CC(C)C)NC(=O)N[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(C)C)NC(=O)N[C@H](CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoate?
The InChIKey is DSDJXVQCZGUUIL-XCIZVNRNSA-N. The full InChI is InChI=1S/C49H74N4O7Si/c1-34(2)27-39(50-47(56)52-43(29-36(5)6)45(54)58-31-38-21-15-12-16-22-38)32-59-46(55)44(30-37(7)8)53-48(57)51-40(28-35(3)4)33-60-61(49(9,10)11,41-23-17-13-18-24-41)42-25-19-14-20-26-42/h12-26,34-37,39-40,43-44H,27-33H2,1-11H3,(H2,50,52,56)(H2,51,53,57)/t39-,40-,43+,44+/m0/s1.
What are the key properties of benzyl (2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoate?
benzyl (2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoate has a molecular weight of 859.24 g/mol, XLogP of 8.11, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoate is sourced from PubChem (CID 46178216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).