tert-butyl N-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate

C39H53N5O5 — CID 57325078

IUPACtert-butyl N-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@@H](CC=Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC(n2ccnc2)CC1
InChIInChI=1S/C39H53N5O5/c1-28(2)35(37(47)43-22-19-32(20-23-43)44-24-21-40-27-44)42-36(46)31(18-12-17-29-13-8-6-9-14-29)26-34(45)33(25-30-15-10-7-11-16-30)41-38(48)49-39(3,4)5/h6-17,21,24,27-28,31-35,45H,18-20,22-23,25-26H2,1-5H3,(H,41,48)(H,42,46)/t31-,33+,34-,35-/m0/s1
InChIKeyPCQXVCCCAGSMBW-ZFOKTMFVSA-N
MW671.88 g/mol
LogP5.79
Rot. Bonds14

About tert-butyl N-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate

tert-butyl N-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate (PubChem CID 57325078) has the molecular formula C39H53N5O5 and a molecular weight of 671.88 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
PubChem CID57325078
Molecular FormulaC39H53N5O5
Molecular Weight671.88 g/mol
Exact Mass671.40
IUPAC Nametert-butyl N-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@@H](CC=Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC(n2ccnc2)CC1
InChIInChI=1S/C39H53N5O5/c1-28(2)35(37(47)43-22-19-32(20-23-43)44-24-21-40-27-44)42-36(46)31(18-12-17-29-13-8-6-9-14-29)26-34(45)33(25-30-15-10-7-11-16-30)41-38(48)49-39(3,4)5/h6-17,21,24,27-28,31-35,45H,18-20,22-23,25-26H2,1-5H3,(H,41,48)(H,42,46)/t31-,33+,34-,35-/m0/s1
InChIKeyPCQXVCCCAGSMBW-ZFOKTMFVSA-N
XLogP5.79
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.88
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
CID 54182306
tert-butyl N-[5-benzyl-3-hydroxy-6-[[3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875141
tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875108
tert-butyl N-[(2S,3R,5S)-5-benzyl-6-[[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875144
tert-butyl N-[5-benzyl-3-hydroxy-6-[[3-methyl-1-oxo-1-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875001
benzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate
CID 67875055
tert-butyl N-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-[[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875228
tert-butyl N-[(2S,3S,5R)-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048025
[(2S)-1-amino-1-oxopropan-2-yl] N-[(2S,3R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate;hydrochloride
CID 67875131
tert-butyl N-[(E,2S,3S,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate
CID 5327470
tert-butyl N-[(2S,3R,5S)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S)-3-methyl-1-oxo-1-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875061
tert-butyl N-[(2R,3R)-3-hydroxy-4-imidazol-1-yl-1-phenylbutan-2-yl]carbamate
CID 66703721

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate (CID 57325078) is tert-butyl N-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-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-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@@H](CC=Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC(n2ccnc2)CC1.
What is the InChIKey of tert-butyl N-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate?
The InChIKey is PCQXVCCCAGSMBW-ZFOKTMFVSA-N. The full InChI is InChI=1S/C39H53N5O5/c1-28(2)35(37(47)43-22-19-32(20-23-43)44-24-21-40-27-44)42-36(46)31(18-12-17-29-13-8-6-9-14-29)26-34(45)33(25-30-15-10-7-11-16-30)41-38(48)49-39(3,4)5/h6-17,21,24,27-28,31-35,45H,18-20,22-23,25-26H2,1-5H3,(H,41,48)(H,42,46)/t31-,33+,34-,35-/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate?
tert-butyl N-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate has a molecular weight of 671.88 g/mol, XLogP of 5.79, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate is sourced from PubChem (CID 57325078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).