[(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium

C37H54N5O6+ — CID 58281102

IUPAC[(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium
SMILESCC(C)(C)OC(=O)C[C@H]([NH3+])C(=O)C[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)NC(C)(C)[C@@H](Cc1ccccc1)C(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C37H53N5O6/c1-35(2,3)47-28-18-16-26(17-19-28)21-27(23-32(44)30(38)24-33(45)48-36(4,5)6)34(46)41-37(7,8)29(22-25-13-10-9-11-14-25)31(43)15-12-20-40-42-39/h9-11,13-14,16-19,27,29-30H,12,15,20-24,38H2,1-8H3,(H,41,46)/p+1/t27-,29+,30+/m1/s1
InChIKeyXWFSPLNUHWMXJM-GGCFSWKVSA-O
MW664.87 g/mol
LogP5.74
Rot. Bonds18

About [(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium

[(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium (PubChem CID 58281102) has the molecular formula C37H54N5O6+ and a molecular weight of 664.87 g/mol. Its IUPAC name is [(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium.

Molecular Properties

Compound Name[(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium
PubChem CID58281102
Molecular FormulaC37H54N5O6+
Molecular Weight664.87 g/mol
Exact Mass664.41
IUPAC Name[(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium
SMILESCC(C)(C)OC(=O)C[C@H]([NH3+])C(=O)C[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)NC(C)(C)[C@@H](Cc1ccccc1)C(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C37H53N5O6/c1-35(2,3)47-28-18-16-26(17-19-28)21-27(23-32(44)30(38)24-33(45)48-36(4,5)6)34(46)41-37(7,8)29(22-25-13-10-9-11-14-25)31(43)15-12-20-40-42-39/h9-11,13-14,16-19,27,29-30H,12,15,20-24,38H2,1-8H3,(H,41,46)/p+1/t27-,29+,30+/m1/s1
InChIKeyXWFSPLNUHWMXJM-GGCFSWKVSA-O
XLogP5.74
TPSA175.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.87
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium with MolForge

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Launch Full Analysis

Related Compounds

(2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide
CID 58281044
(2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-(1H-indol-2-ylmethyl)-4-oxohexanamide
CID 58281118
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
[(3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium;[(2S)-1-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]azanium;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,7-dioxoheptanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;N,N'-dicyclohexylmethanediimine;2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetic acid;N,N-dimethylpyridin-4-amine;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;prop-2-ynylazanium;trichloride
CID 157336523
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550
(2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid
CID 160633967
tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 153408905
ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
CID 148687228
(2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 66519979
ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate
CID 157163408
8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate
CID 58206107

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium?
The IUPAC name of [(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium (CID 58281102) is [(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium.
What is the SMILES notation for [(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium?
The canonical SMILES for [(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium is CC(C)(C)OC(=O)C[C@H]([NH3+])C(=O)C[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)NC(C)(C)[C@@H](Cc1ccccc1)C(=O)CCCN=[N+]=[N-].
What is the InChIKey of [(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium?
The InChIKey is XWFSPLNUHWMXJM-GGCFSWKVSA-O. The full InChI is InChI=1S/C37H53N5O6/c1-35(2,3)47-28-18-16-26(17-19-28)21-27(23-32(44)30(38)24-33(45)48-36(4,5)6)34(46)41-37(7,8)29(22-25-13-10-9-11-14-25)31(43)15-12-20-40-42-39/h9-11,13-14,16-19,27,29-30H,12,15,20-24,38H2,1-8H3,(H,41,46)/p+1/t27-,29+,30+/m1/s1.
What are the key properties of [(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium?
[(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium has a molecular weight of 664.87 g/mol, XLogP of 5.74, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium is sourced from PubChem (CID 58281102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).