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

C42H56N4O7 — CID 67875001

IUPACtert-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
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C42H56N4O7/c1-29(2)37(39(49)46-23-21-34(22-24-46)43-40(50)52-28-32-19-13-8-14-20-32)45-38(48)33(25-30-15-9-6-10-16-30)27-36(47)35(26-31-17-11-7-12-18-31)44-41(51)53-42(3,4)5/h6-20,29,33-37,47H,21-28H2,1-5H3,(H,43,50)(H,44,51)(H,45,48)
InChIKeyIIXHGKPLYYAKGJ-UHFFFAOYSA-N
MW728.93 g/mol
LogP5.79
Rot. Bonds15

About 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

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 (PubChem CID 67875001) has the molecular formula C42H56N4O7 and a molecular weight of 728.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID67875001
Molecular FormulaC42H56N4O7
Molecular Weight728.93 g/mol
Exact Mass728.41
IUPAC Nametert-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
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C42H56N4O7/c1-29(2)37(39(49)46-23-21-34(22-24-46)43-40(50)52-28-32-19-13-8-14-20-32)45-38(48)33(25-30-15-9-6-10-16-30)27-36(47)35(26-31-17-11-7-12-18-31)44-41(51)53-42(3,4)5/h6-20,29,33-37,47H,21-28H2,1-5H3,(H,43,50)(H,44,51)(H,45,48)
InChIKeyIIXHGKPLYYAKGJ-UHFFFAOYSA-N
XLogP5.79
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.93
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-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
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-[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-[(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-[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
[(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-[(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
butyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875176
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-[(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
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479271

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC(NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is IIXHGKPLYYAKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N4O7/c1-29(2)37(39(49)46-23-21-34(22-24-46)43-40(50)52-28-32-19-13-8-14-20-32)45-38(48)33(25-30-15-9-6-10-16-30)27-36(47)35(26-31-17-11-7-12-18-31)44-41(51)53-42(3,4)5/h6-20,29,33-37,47H,21-28H2,1-5H3,(H,43,50)(H,44,51)(H,45,48).
What are the key properties of 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?
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 has a molecular weight of 728.93 g/mol, XLogP of 5.79, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67875001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).