tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S)-1-[4-(ethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate

C44H70N4O5Si — CID 54035745

IUPACtert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S)-1-[4-(ethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
SMILESCCNC1CCN(C(=O)[C@@H](NC(=O)[C@H](CC=Cc2ccccc2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)C)CC1
InChIInChI=1S/C44H70N4O5Si/c1-12-45-36-26-28-48(29-27-36)41(50)39(32(2)3)47-40(49)35(25-19-24-33-20-15-13-16-21-33)31-38(53-54(10,11)44(7,8)9)37(30-34-22-17-14-18-23-34)46-42(51)52-43(4,5)6/h13-24,32,35-39,45H,12,25-31H2,1-11H3,(H,46,51)(H,47,49)/t35-,37+,38+,39+/m1/s1
InChIKeyLIURKDCAUUQZLW-XWINOZFQSA-N
MW763.15 g/mol
LogP8.36
Rot. Bonds17

About tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S)-1-[4-(ethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S)-1-[4-(ethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate (PubChem CID 54035745) has the molecular formula C44H70N4O5Si and a molecular weight of 763.15 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S)-1-[4-(ethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S)-1-[4-(ethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
PubChem CID54035745
Molecular FormulaC44H70N4O5Si
Molecular Weight763.15 g/mol
Exact Mass762.51
IUPAC Nametert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S)-1-[4-(ethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
SMILESCCNC1CCN(C(=O)[C@@H](NC(=O)[C@H](CC=Cc2ccccc2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)C)CC1
InChIInChI=1S/C44H70N4O5Si/c1-12-45-36-26-28-48(29-27-36)41(50)39(32(2)3)47-40(49)35(25-19-24-33-20-15-13-16-21-33)31-38(53-54(10,11)44(7,8)9)37(30-34-22-17-14-18-23-34)46-42(51)52-43(4,5)6/h13-24,32,35-39,45H,12,25-31H2,1-11H3,(H,46,51)(H,47,49)/t35-,37+,38+,39+/m1/s1
InChIKeyLIURKDCAUUQZLW-XWINOZFQSA-N
XLogP8.36
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.15
LogP ≤ 58.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

L-685,458
CID 5479543
tert-butyl N-[(1S,2S,4R)-5-[[(1S)-4-amino-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1,4-dibenzyl-2-hydroxy-5-oxo-pentyl]carbamate
CID 468045
(5(S)-(t-Butyloxycarbonylamino)-4(S)-hydroxy-6-phenyl-2(R)-(3-phenylprop-2-en-1-yl)hexanoyl)-L-leucyl-L-phenylalaninamide
CID 5327463
L 682679
CID 5464378
Cgp-53437
CID 5480679
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[(1S,2S)-1-[(2-hydroxyethyl)carbamoyl]-2-methylbutyl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479283
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[(1S)-1-[(2-hydroxyethyl)carbamoyl]-2-methylpropyl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479284
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(1S,2S)-1-[(2,3-dihydroxypropyl)carbamoyl]-2-methylbutyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479285
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(1S)-1-[(2,3-dihydroxypropyl)carbamoyl]-2-methylpropyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479286
tert-butyl N-[(2S,3S,5R)-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-1-phenyl-5-(3-phenylpropyl)pentan-2-yl]carbamate
CID 5479341
Hydroxyethylene deriv. 11
CID 6326372
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479269

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S)-1-[4-(ethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S)-1-[4-(ethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate (CID 54035745) is tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S)-1-[4-(ethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S)-1-[4-(ethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S)-1-[4-(ethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate is CCNC1CCN(C(=O)[C@@H](NC(=O)[C@H](CC=Cc2ccccc2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)C)CC1.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S)-1-[4-(ethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate?
The InChIKey is LIURKDCAUUQZLW-XWINOZFQSA-N. The full InChI is InChI=1S/C44H70N4O5Si/c1-12-45-36-26-28-48(29-27-36)41(50)39(32(2)3)47-40(49)35(25-19-24-33-20-15-13-16-21-33)31-38(53-54(10,11)44(7,8)9)37(30-34-22-17-14-18-23-34)46-42(51)52-43(4,5)6/h13-24,32,35-39,45H,12,25-31H2,1-11H3,(H,46,51)(H,47,49)/t35-,37+,38+,39+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S)-1-[4-(ethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S)-1-[4-(ethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate has a molecular weight of 763.15 g/mol, XLogP of 8.36, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S)-1-[4-(ethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate is sourced from PubChem (CID 54035745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).