N-[(2S)-1-[[(2S)-1-amino-3-[4-[[aminooxy(methoxy)phosphoryl]-difluoromethyl]-3-bromophenyl]-1-oxopropan-2-yl]amino]-3-[3-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]-3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C32H30Br2F7IN6O9P2 — CID 89345729

IUPACN-[(2S)-1-[[(2S)-1-amino-3-[4-[[aminooxy(methoxy)phosphoryl]-difluoromethyl]-3-bromophenyl]-1-oxopropan-2-yl]amino]-3-[3-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]-3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCOP(=O)(OC)C(F)(F)c1ccc(C[C@H](NC(=O)c2cc(I)cc(C3(C(F)(F)F)N=N3)c2)C(=O)N[C@@H](Cc2ccc(C(F)(F)P(=O)(OC)ON)c(Br)c2)C(N)=O)cc1Br
InChIInChI=1S/C32H30Br2F7IN6O9P2/c1-54-58(52,55-2)30(35,36)20-6-5-16(9-22(20)33)11-25(46-27(50)17-12-18(14-19(42)13-17)29(47-48-29)32(39,40)41)28(51)45-24(26(43)49)10-15-4-7-21(23(34)8-15)31(37,38)59(53,56-3)57-44/h4-9,12-14,24-25H,10-11,44H2,1-3H3,(H2,43,49)(H,45,51)(H,46,50)/t24-,25-,59?/m0/s1
InChIKeyQNOZZRHMRVQMLI-WFXOOKAFSA-N
MW1124.27 g/mol
LogP7.87
Rot. Bonds18

About N-[(2S)-1-[[(2S)-1-amino-3-[4-[[aminooxy(methoxy)phosphoryl]-difluoromethyl]-3-bromophenyl]-1-oxopropan-2-yl]amino]-3-[3-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]-3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[(2S)-1-[[(2S)-1-amino-3-[4-[[aminooxy(methoxy)phosphoryl]-difluoromethyl]-3-bromophenyl]-1-oxopropan-2-yl]amino]-3-[3-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]-3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 89345729) has the molecular formula C32H30Br2F7IN6O9P2 and a molecular weight of 1124.27 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-3-[4-[[aminooxy(methoxy)phosphoryl]-difluoromethyl]-3-bromophenyl]-1-oxopropan-2-yl]amino]-3-[3-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]-3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-amino-3-[4-[[aminooxy(methoxy)phosphoryl]-difluoromethyl]-3-bromophenyl]-1-oxopropan-2-yl]amino]-3-[3-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]-3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]benzamide
PubChem CID89345729
Molecular FormulaC32H30Br2F7IN6O9P2
Molecular Weight1124.27 g/mol
Exact Mass1121.88
IUPAC NameN-[(2S)-1-[[(2S)-1-amino-3-[4-[[aminooxy(methoxy)phosphoryl]-difluoromethyl]-3-bromophenyl]-1-oxopropan-2-yl]amino]-3-[3-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]-3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCOP(=O)(OC)C(F)(F)c1ccc(C[C@H](NC(=O)c2cc(I)cc(C3(C(F)(F)F)N=N3)c2)C(=O)N[C@@H](Cc2ccc(C(F)(F)P(=O)(OC)ON)c(Br)c2)C(N)=O)cc1Br
InChIInChI=1S/C32H30Br2F7IN6O9P2/c1-54-58(52,55-2)30(35,36)20-6-5-16(9-22(20)33)11-25(46-27(50)17-12-18(14-19(42)13-17)29(47-48-29)32(39,40)41)28(51)45-24(26(43)49)10-15-4-7-21(23(34)8-15)31(37,38)59(53,56-3)57-44/h4-9,12-14,24-25H,10-11,44H2,1-3H3,(H2,43,49)(H,45,51)(H,46,50)/t24-,25-,59?/m0/s1
InChIKeyQNOZZRHMRVQMLI-WFXOOKAFSA-N
XLogP7.87
TPSA223.09 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.27
LogP ≤ 57.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(2S)-1-amino-3-[4-[[aminooxy(methoxy)phosphoryl]-difluoromethyl]-3-bromophenyl]-1-oxopropan-2-yl]amino]-3-[3-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]-3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]benzamide with MolForge

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Related Compounds

[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 59893432
[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 59893427
methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate
CID 8010917
[[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 59875046
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
methyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
CID 167845669
N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 71442039
3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 59875004
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid
CID 146128298
N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 90429834
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(trifluoromethyl)benzamide
CID 52766251
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-amino-3-[4-[[aminooxy(methoxy)phosphoryl]-difluoromethyl]-3-bromophenyl]-1-oxopropan-2-yl]amino]-3-[3-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]-3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-amino-3-[4-[[aminooxy(methoxy)phosphoryl]-difluoromethyl]-3-bromophenyl]-1-oxopropan-2-yl]amino]-3-[3-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]-3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 89345729) is N-[(2S)-1-[[(2S)-1-amino-3-[4-[[aminooxy(methoxy)phosphoryl]-difluoromethyl]-3-bromophenyl]-1-oxopropan-2-yl]amino]-3-[3-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]-3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-amino-3-[4-[[aminooxy(methoxy)phosphoryl]-difluoromethyl]-3-bromophenyl]-1-oxopropan-2-yl]amino]-3-[3-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]-3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-amino-3-[4-[[aminooxy(methoxy)phosphoryl]-difluoromethyl]-3-bromophenyl]-1-oxopropan-2-yl]amino]-3-[3-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]-3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]benzamide is COP(=O)(OC)C(F)(F)c1ccc(C[C@H](NC(=O)c2cc(I)cc(C3(C(F)(F)F)N=N3)c2)C(=O)N[C@@H](Cc2ccc(C(F)(F)P(=O)(OC)ON)c(Br)c2)C(N)=O)cc1Br.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-amino-3-[4-[[aminooxy(methoxy)phosphoryl]-difluoromethyl]-3-bromophenyl]-1-oxopropan-2-yl]amino]-3-[3-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]-3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The InChIKey is QNOZZRHMRVQMLI-WFXOOKAFSA-N. The full InChI is InChI=1S/C32H30Br2F7IN6O9P2/c1-54-58(52,55-2)30(35,36)20-6-5-16(9-22(20)33)11-25(46-27(50)17-12-18(14-19(42)13-17)29(47-48-29)32(39,40)41)28(51)45-24(26(43)49)10-15-4-7-21(23(34)8-15)31(37,38)59(53,56-3)57-44/h4-9,12-14,24-25H,10-11,44H2,1-3H3,(H2,43,49)(H,45,51)(H,46,50)/t24-,25-,59?/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-amino-3-[4-[[aminooxy(methoxy)phosphoryl]-difluoromethyl]-3-bromophenyl]-1-oxopropan-2-yl]amino]-3-[3-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]-3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
N-[(2S)-1-[[(2S)-1-amino-3-[4-[[aminooxy(methoxy)phosphoryl]-difluoromethyl]-3-bromophenyl]-1-oxopropan-2-yl]amino]-3-[3-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]-3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 1124.27 g/mol, XLogP of 7.87, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-amino-3-[4-[[aminooxy(methoxy)phosphoryl]-difluoromethyl]-3-bromophenyl]-1-oxopropan-2-yl]amino]-3-[3-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]-3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 89345729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).