cyclopropylmethyl [(3S)-1-methyl-2-oxo-3-[[(2S)-2-(2,2,3,3,3-pentafluoropropylcarbamoyloxy)propanoyl]amino]-3,4-dihydro-1,5-benzodiazepin-5-yl] carbonate

C22H25F5N4O7 — CID 118305921

IUPACcyclopropylmethyl [(3S)-1-methyl-2-oxo-3-[[(2S)-2-(2,2,3,3,3-pentafluoropropylcarbamoyloxy)propanoyl]amino]-3,4-dihydro-1,5-benzodiazepin-5-yl] carbonate
SMILESC[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1CN(OC(=O)OCC2CC2)c2ccccc2N(C)C1=O
InChIInChI=1S/C22H25F5N4O7/c1-12(37-19(34)28-11-21(23,24)22(25,26)27)17(32)29-14-9-31(38-20(35)36-10-13-7-8-13)16-6-4-3-5-15(16)30(2)18(14)33/h3-6,12-14H,7-11H2,1-2H3,(H,28,34)(H,29,32)/t12-,14-/m0/s1
InChIKeyRJIPJBIYBROHDI-JSGCOSHPSA-N
MW552.45 g/mol
LogP2.74
Rot. Bonds8

About cyclopropylmethyl [(3S)-1-methyl-2-oxo-3-[[(2S)-2-(2,2,3,3,3-pentafluoropropylcarbamoyloxy)propanoyl]amino]-3,4-dihydro-1,5-benzodiazepin-5-yl] carbonate

cyclopropylmethyl [(3S)-1-methyl-2-oxo-3-[[(2S)-2-(2,2,3,3,3-pentafluoropropylcarbamoyloxy)propanoyl]amino]-3,4-dihydro-1,5-benzodiazepin-5-yl] carbonate (PubChem CID 118305921) has the molecular formula C22H25F5N4O7 and a molecular weight of 552.45 g/mol. Its IUPAC name is cyclopropylmethyl [(3S)-1-methyl-2-oxo-3-[[(2S)-2-(2,2,3,3,3-pentafluoropropylcarbamoyloxy)propanoyl]amino]-3,4-dihydro-1,5-benzodiazepin-5-yl] carbonate.

Molecular Properties

Compound Namecyclopropylmethyl [(3S)-1-methyl-2-oxo-3-[[(2S)-2-(2,2,3,3,3-pentafluoropropylcarbamoyloxy)propanoyl]amino]-3,4-dihydro-1,5-benzodiazepin-5-yl] carbonate
PubChem CID118305921
Molecular FormulaC22H25F5N4O7
Molecular Weight552.45 g/mol
Exact Mass552.16
IUPAC Namecyclopropylmethyl [(3S)-1-methyl-2-oxo-3-[[(2S)-2-(2,2,3,3,3-pentafluoropropylcarbamoyloxy)propanoyl]amino]-3,4-dihydro-1,5-benzodiazepin-5-yl] carbonate
SMILESC[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1CN(OC(=O)OCC2CC2)c2ccccc2N(C)C1=O
InChIInChI=1S/C22H25F5N4O7/c1-12(37-19(34)28-11-21(23,24)22(25,26)27)17(32)29-14-9-31(38-20(35)36-10-13-7-8-13)16-6-4-3-5-15(16)30(2)18(14)33/h3-6,12-14H,7-11H2,1-2H3,(H,28,34)(H,29,32)/t12-,14-/m0/s1
InChIKeyRJIPJBIYBROHDI-JSGCOSHPSA-N
XLogP2.74
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl [(3S)-1-methyl-2-oxo-3-[[(2S)-2-(2,2,3,3,3-pentafluoropropylcarbamoyloxy)propanoyl]amino]-3,4-dihydro-1,5-benzodiazepin-5-yl] carbonate?
The IUPAC name of cyclopropylmethyl [(3S)-1-methyl-2-oxo-3-[[(2S)-2-(2,2,3,3,3-pentafluoropropylcarbamoyloxy)propanoyl]amino]-3,4-dihydro-1,5-benzodiazepin-5-yl] carbonate (CID 118305921) is cyclopropylmethyl [(3S)-1-methyl-2-oxo-3-[[(2S)-2-(2,2,3,3,3-pentafluoropropylcarbamoyloxy)propanoyl]amino]-3,4-dihydro-1,5-benzodiazepin-5-yl] carbonate.
What is the SMILES notation for cyclopropylmethyl [(3S)-1-methyl-2-oxo-3-[[(2S)-2-(2,2,3,3,3-pentafluoropropylcarbamoyloxy)propanoyl]amino]-3,4-dihydro-1,5-benzodiazepin-5-yl] carbonate?
The canonical SMILES for cyclopropylmethyl [(3S)-1-methyl-2-oxo-3-[[(2S)-2-(2,2,3,3,3-pentafluoropropylcarbamoyloxy)propanoyl]amino]-3,4-dihydro-1,5-benzodiazepin-5-yl] carbonate is C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1CN(OC(=O)OCC2CC2)c2ccccc2N(C)C1=O.
What is the InChIKey of cyclopropylmethyl [(3S)-1-methyl-2-oxo-3-[[(2S)-2-(2,2,3,3,3-pentafluoropropylcarbamoyloxy)propanoyl]amino]-3,4-dihydro-1,5-benzodiazepin-5-yl] carbonate?
The InChIKey is RJIPJBIYBROHDI-JSGCOSHPSA-N. The full InChI is InChI=1S/C22H25F5N4O7/c1-12(37-19(34)28-11-21(23,24)22(25,26)27)17(32)29-14-9-31(38-20(35)36-10-13-7-8-13)16-6-4-3-5-15(16)30(2)18(14)33/h3-6,12-14H,7-11H2,1-2H3,(H,28,34)(H,29,32)/t12-,14-/m0/s1.
What are the key properties of cyclopropylmethyl [(3S)-1-methyl-2-oxo-3-[[(2S)-2-(2,2,3,3,3-pentafluoropropylcarbamoyloxy)propanoyl]amino]-3,4-dihydro-1,5-benzodiazepin-5-yl] carbonate?
cyclopropylmethyl [(3S)-1-methyl-2-oxo-3-[[(2S)-2-(2,2,3,3,3-pentafluoropropylcarbamoyloxy)propanoyl]amino]-3,4-dihydro-1,5-benzodiazepin-5-yl] carbonate has a molecular weight of 552.45 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl [(3S)-1-methyl-2-oxo-3-[[(2S)-2-(2,2,3,3,3-pentafluoropropylcarbamoyloxy)propanoyl]amino]-3,4-dihydro-1,5-benzodiazepin-5-yl] carbonate is sourced from PubChem (CID 118305921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).