[(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

C34H50ClN5O6 — CID 67875131

IUPAC[(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
SMILESCNC1CCN(C(=O)[C@@H](NC(=O)C(Cc2ccccc2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H](C)C(N)=O)C(C)C)CC1.Cl
InChIInChI=1S/C34H49N5O6.ClH/c1-22(2)30(33(43)39-17-15-27(36-4)16-18-39)38-32(42)26(19-24-11-7-5-8-12-24)21-29(40)28(20-25-13-9-6-10-14-25)37-34(44)45-23(3)31(35)41;/h5-14,22-23,26-30,36,40H,15-21H2,1-4H3,(H2,35,41)(H,37,44)(H,38,42);1H/t23-,26?,28-,29+,30-;/m0./s1
InChIKeyNVFUNJKSWJTPNV-YBDSNGBISA-N
MW660.26 g/mol
LogP2.58
Rot. Bonds15

About [(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

[(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 (PubChem CID 67875131) has the molecular formula C34H50ClN5O6 and a molecular weight of 660.26 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID67875131
Molecular FormulaC34H50ClN5O6
Molecular Weight660.26 g/mol
Exact Mass659.34
IUPAC Name[(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
SMILESCNC1CCN(C(=O)[C@@H](NC(=O)C(Cc2ccccc2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H](C)C(N)=O)C(C)C)CC1.Cl
InChIInChI=1S/C34H49N5O6.ClH/c1-22(2)30(33(43)39-17-15-27(36-4)16-18-39)38-32(42)26(19-24-11-7-5-8-12-24)21-29(40)28(20-25-13-9-6-10-14-25)37-34(44)45-23(3)31(35)41;/h5-14,22-23,26-30,36,40H,15-21H2,1-4H3,(H2,35,41)(H,37,44)(H,38,42);1H/t23-,26?,28-,29+,30-;/m0./s1
InChIKeyNVFUNJKSWJTPNV-YBDSNGBISA-N
XLogP2.58
TPSA163.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.26
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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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
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-[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
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
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-[(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
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-[(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CNC1CCN(C(=O)[C@@H](NC(=O)C(Cc2ccccc2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H](C)C(N)=O)C(C)C)CC1.Cl.
What is the InChIKey of [(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?
The InChIKey is NVFUNJKSWJTPNV-YBDSNGBISA-N. The full InChI is InChI=1S/C34H49N5O6.ClH/c1-22(2)30(33(43)39-17-15-27(36-4)16-18-39)38-32(42)26(19-24-11-7-5-8-12-24)21-29(40)28(20-25-13-9-6-10-14-25)37-34(44)45-23(3)31(35)41;/h5-14,22-23,26-30,36,40H,15-21H2,1-4H3,(H2,35,41)(H,37,44)(H,38,42);1H/t23-,26?,28-,29+,30-;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 660.26 g/mol, XLogP of 2.58, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 67875131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).