[(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6,6,6-trifluorohexanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 4-(phosphonooxymethyl)benzoate

C36H37F4N4O9P — CID 144592838

IUPAC[(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6,6,6-trifluorohexanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 4-(phosphonooxymethyl)benzoate
SMILESNC(=O)C(CC1CC1)[C@@H](CCCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2N(COC(=O)c2ccc(COP(=O)(O)O)cc2)C1=O
InChIInChI=1S/C36H37F4N4O9P/c37-28-10-4-8-26-29(23-6-2-1-3-7-23)42-32(43-33(46)25(9-5-17-36(38,39)40)27(31(41)45)18-21-11-12-21)34(47)44(30(26)28)20-52-35(48)24-15-13-22(14-16-24)19-53-54(49,50)51/h1-4,6-8,10,13-16,21,25,27,32H,5,9,11-12,17-20H2,(H2,41,45)(H,43,46)(H2,49,50,51)/t25-,27?,32-/m1/s1
InChIKeyYUQUXOLXKFDZID-PMGCIOSOSA-N
MW776.68 g/mol
LogP5.13
Rot. Bonds16

About [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6,6,6-trifluorohexanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 4-(phosphonooxymethyl)benzoate

[(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6,6,6-trifluorohexanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 4-(phosphonooxymethyl)benzoate (PubChem CID 144592838) has the molecular formula C36H37F4N4O9P and a molecular weight of 776.68 g/mol. Its IUPAC name is [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6,6,6-trifluorohexanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 4-(phosphonooxymethyl)benzoate.

Molecular Properties

Compound Name[(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6,6,6-trifluorohexanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 4-(phosphonooxymethyl)benzoate
PubChem CID144592838
Molecular FormulaC36H37F4N4O9P
Molecular Weight776.68 g/mol
Exact Mass776.22
IUPAC Name[(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6,6,6-trifluorohexanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 4-(phosphonooxymethyl)benzoate
SMILESNC(=O)C(CC1CC1)[C@@H](CCCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2N(COC(=O)c2ccc(COP(=O)(O)O)cc2)C1=O
InChIInChI=1S/C36H37F4N4O9P/c37-28-10-4-8-26-29(23-6-2-1-3-7-23)42-32(43-33(46)25(9-5-17-36(38,39)40)27(31(41)45)18-21-11-12-21)34(47)44(30(26)28)20-52-35(48)24-15-13-22(14-16-24)19-53-54(49,50)51/h1-4,6-8,10,13-16,21,25,27,32H,5,9,11-12,17-20H2,(H2,41,45)(H,43,46)(H2,49,50,51)/t25-,27?,32-/m1/s1
InChIKeyYUQUXOLXKFDZID-PMGCIOSOSA-N
XLogP5.13
TPSA197.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.68
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6,6,6-trifluorohexanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 4-(phosphonooxymethyl)benzoate with MolForge

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Related Compounds

[3-[[2-(1-amino-3-cyclopropyl-1-oxopropan-2-yl)-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoate
CID 118322439
[(3S)-3-[[(2R)-2-[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118322473
(2S)-2-[[(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methylamino]-3-methylbutanoic acid
CID 122636416
[(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl ditert-butyl phosphate
CID 90083072
[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate
CID 118316851
N'-[5-(3-chlorophenyl)-9-fluoro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 123654329
(2S,3R)-N'-[(3S)-6-chloro-1-(4-chlorophenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 158771551
(2S,3R)-N'-[(3S)-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(1,1-difluoropropyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 90083803
(2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide
CID 90082644
N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide
CID 146242559
(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 86343132
(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 73442433

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6,6,6-trifluorohexanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 4-(phosphonooxymethyl)benzoate?
The IUPAC name of [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6,6,6-trifluorohexanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 4-(phosphonooxymethyl)benzoate (CID 144592838) is [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6,6,6-trifluorohexanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 4-(phosphonooxymethyl)benzoate.
What is the SMILES notation for [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6,6,6-trifluorohexanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 4-(phosphonooxymethyl)benzoate?
The canonical SMILES for [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6,6,6-trifluorohexanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 4-(phosphonooxymethyl)benzoate is NC(=O)C(CC1CC1)[C@@H](CCCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2N(COC(=O)c2ccc(COP(=O)(O)O)cc2)C1=O.
What is the InChIKey of [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6,6,6-trifluorohexanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 4-(phosphonooxymethyl)benzoate?
The InChIKey is YUQUXOLXKFDZID-PMGCIOSOSA-N. The full InChI is InChI=1S/C36H37F4N4O9P/c37-28-10-4-8-26-29(23-6-2-1-3-7-23)42-32(43-33(46)25(9-5-17-36(38,39)40)27(31(41)45)18-21-11-12-21)34(47)44(30(26)28)20-52-35(48)24-15-13-22(14-16-24)19-53-54(49,50)51/h1-4,6-8,10,13-16,21,25,27,32H,5,9,11-12,17-20H2,(H2,41,45)(H,43,46)(H2,49,50,51)/t25-,27?,32-/m1/s1.
What are the key properties of [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6,6,6-trifluorohexanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 4-(phosphonooxymethyl)benzoate?
[(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6,6,6-trifluorohexanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 4-(phosphonooxymethyl)benzoate has a molecular weight of 776.68 g/mol, XLogP of 5.13, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6,6,6-trifluorohexanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 4-(phosphonooxymethyl)benzoate is sourced from PubChem (CID 144592838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).