(2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide

C67H81N13O11S — CID 91082074

IUPAC(2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide
SMILESCCCC(N)/C(=N/NC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)NC(C(C)=O)c1ccccc1.CCCC(NC(=O)C(CS(C)(=O)=O)NC)/C(=N/NC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)NC(C(C)=O)c1ccccc1
InChIInChI=1S/C36H45N7O7S.C31H36N6O4/c1-5-15-28(39-34(46)29(37-3)23-51(4,49)50)33(35(47)38-22-30(45)40-31(24(2)44)25-16-9-6-10-17-25)42-43-36(48)41-32(26-18-11-7-12-19-26)27-20-13-8-14-21-27;1-3-13-25(32)29(30(40)33-20-26(39)34-27(21(2)38)22-14-7-4-8-15-22)36-37-31(41)35-28(23-16-9-5-10-17-23)24-18-11-6-12-19-24/h6-14,16-21,28-29,31-32,37H,5,15,22-23H2,1-4H3,(H,38,47)(H,39,46)(H,40,45)(H2,41,43,48);4-12,14-19,25,27-28H,3,13,20,32H2,1-2H3,(H,33,40)(H,34,39)(H2,35,37,41)/b42-33-;36-29-
InChIKeyRENCGAQELRFKMD-AVZDQIIRSA-N
MW1276.53 g/mol
LogP5.03
Rot. Bonds31

About (2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide

(2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide (PubChem CID 91082074) has the molecular formula C67H81N13O11S and a molecular weight of 1276.53 g/mol. Its IUPAC name is (2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide.

Molecular Properties

Compound Name(2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide
PubChem CID91082074
Molecular FormulaC67H81N13O11S
Molecular Weight1276.53 g/mol
Exact Mass1275.59
IUPAC Name(2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide
SMILESCCCC(N)/C(=N/NC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)NC(C(C)=O)c1ccccc1.CCCC(NC(=O)C(CS(C)(=O)=O)NC)/C(=N/NC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)NC(C(C)=O)c1ccccc1
InChIInChI=1S/C36H45N7O7S.C31H36N6O4/c1-5-15-28(39-34(46)29(37-3)23-51(4,49)50)33(35(47)38-22-30(45)40-31(24(2)44)25-16-9-6-10-17-25)42-43-36(48)41-32(26-18-11-7-12-19-26)27-20-13-8-14-21-27;1-3-13-25(32)29(30(40)33-20-26(39)34-27(21(2)38)22-14-7-4-8-15-22)36-37-31(41)35-28(23-16-9-5-10-17-23)24-18-11-6-12-19-24/h6-14,16-21,28-29,31-32,37H,5,15,22-23H2,1-4H3,(H,38,47)(H,39,46)(H,40,45)(H2,41,43,48);4-12,14-19,25,27-28H,3,13,20,32H2,1-2H3,(H,33,40)(H,34,39)(H2,35,37,41)/b42-33-;36-29-
InChIKeyRENCGAQELRFKMD-AVZDQIIRSA-N
XLogP5.03
TPSA358.81 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001276.53
LogP ≤ 55.03
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide with MolForge

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Related Compounds

(3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 161449008
(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide
CID 91324274
3-amino-2-oxo-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide
CID 70315122
dimethylphosphanyl 2-[[2-(benzhydrylcarbamoylhydrazinylidene)-3-[(2-bromoacetyl)amino]hexanoyl]amino]acetate
CID 59042314
2-methylpropyl N-[1-cyclohexyl-2-[[1-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 59918541
propan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 142090678
tert-butyl (2S,4R)-4-benzamido-2-[[2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59992799
9H-fluoren-9-ylmethyl N-[(1S)-2-[(4R)-4-(benzenesulfonamido)-2-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-[[(4S)-2,5-dioxo-4-phenylhexyl]amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58263317
3-amino-2-hydroxy-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide
CID 59979466
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 113342407
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 103871030
N-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-2-hydroxy-3-(methylamino)hexanamide
CID 142110705

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide?
The IUPAC name of (2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide (CID 91082074) is (2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide.
What is the SMILES notation for (2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide?
The canonical SMILES for (2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide is CCCC(N)/C(=N/NC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)NC(C(C)=O)c1ccccc1.CCCC(NC(=O)C(CS(C)(=O)=O)NC)/C(=N/NC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)NC(C(C)=O)c1ccccc1.
What is the InChIKey of (2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide?
The InChIKey is RENCGAQELRFKMD-AVZDQIIRSA-N. The full InChI is InChI=1S/C36H45N7O7S.C31H36N6O4/c1-5-15-28(39-34(46)29(37-3)23-51(4,49)50)33(35(47)38-22-30(45)40-31(24(2)44)25-16-9-6-10-17-25)42-43-36(48)41-32(26-18-11-7-12-19-26)27-20-13-8-14-21-27;1-3-13-25(32)29(30(40)33-20-26(39)34-27(21(2)38)22-14-7-4-8-15-22)36-37-31(41)35-28(23-16-9-5-10-17-23)24-18-11-6-12-19-24/h6-14,16-21,28-29,31-32,37H,5,15,22-23H2,1-4H3,(H,38,47)(H,39,46)(H,40,45)(H2,41,43,48);4-12,14-19,25,27-28H,3,13,20,32H2,1-2H3,(H,33,40)(H,34,39)(H2,35,37,41)/b42-33-;36-29-.
What are the key properties of (2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide?
(2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide has a molecular weight of 1276.53 g/mol, XLogP of 5.03, 31 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide is sourced from PubChem (CID 91082074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).