tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate

C46H73N5O8Si — CID 67718962

IUPACtert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate
SMILESCCCCCC(=O)NC(Cc1ccccc1-c1ccccc1)(C(=O)NC(CC(C)C)C(=O)NC(=O)N1CCOCC1)C(CNC(=O)OC(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C46H73N5O8Si/c1-12-13-15-24-39(52)50-46(30-35-22-18-19-23-37(35)34-20-16-14-17-21-34,36(31-47-43(56)59-44(4,5)6)32-58-60(10,11)45(7,8)9)41(54)48-38(29-33(2)3)40(53)49-42(55)51-25-27-57-28-26-51/h14,16-23,33,36,38H,12-13,15,24-32H2,1-11H3,(H,47,56)(H,48,54)(H,50,52)(H,49,53,55)
InChIKeyFBKIQZLQJXNRKT-UHFFFAOYSA-N
MW852.20 g/mol
LogP7.59
Rot. Bonds19

About tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate

tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate (PubChem CID 67718962) has the molecular formula C46H73N5O8Si and a molecular weight of 852.20 g/mol. Its IUPAC name is tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate
PubChem CID67718962
Molecular FormulaC46H73N5O8Si
Molecular Weight852.20 g/mol
Exact Mass851.52
IUPAC Nametert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate
SMILESCCCCCC(=O)NC(Cc1ccccc1-c1ccccc1)(C(=O)NC(CC(C)C)C(=O)NC(=O)N1CCOCC1)C(CNC(=O)OC(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C46H73N5O8Si/c1-12-13-15-24-39(52)50-46(30-35-22-18-19-23-37(35)34-20-16-14-17-21-34,36(31-47-43(56)59-44(4,5)6)32-58-60(10,11)45(7,8)9)41(54)48-38(29-33(2)3)40(53)49-42(55)51-25-27-57-28-26-51/h14,16-23,33,36,38H,12-13,15,24-32H2,1-11H3,(H,47,56)(H,48,54)(H,50,52)(H,49,53,55)
InChIKeyFBKIQZLQJXNRKT-UHFFFAOYSA-N
XLogP7.59
TPSA164.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.20
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate
CID 67718798
furan-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate
CID 67718946
2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid
CID 67480768
methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate
CID 70056230
tert-butyl N-[[1-amino-4-hydroxy-3-methyl-1-oxo-2-[(2-phenylphenyl)methyl]butan-2-yl]-hexanoylamino]carbamate
CID 70047497
[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-morpholin-4-yl-1-oxopropan-2-yl]carbamic acid
CID 68663892
tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxononan-2-yl]carbamate
CID 11523916
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
tert-butyl N-[(2S,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate
CID 58981734
tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 135363955
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10416675
tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035892

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate (CID 67718962) is tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate is CCCCCC(=O)NC(Cc1ccccc1-c1ccccc1)(C(=O)NC(CC(C)C)C(=O)NC(=O)N1CCOCC1)C(CNC(=O)OC(C)(C)C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate?
The InChIKey is FBKIQZLQJXNRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H73N5O8Si/c1-12-13-15-24-39(52)50-46(30-35-22-18-19-23-37(35)34-20-16-14-17-21-34,36(31-47-43(56)59-44(4,5)6)32-58-60(10,11)45(7,8)9)41(54)48-38(29-33(2)3)40(53)49-42(55)51-25-27-57-28-26-51/h14,16-23,33,36,38H,12-13,15,24-32H2,1-11H3,(H,47,56)(H,48,54)(H,50,52)(H,49,53,55).
What are the key properties of tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate?
tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate has a molecular weight of 852.20 g/mol, XLogP of 7.59, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate is sourced from PubChem (CID 67718962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).