[(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

C35H47F4N4O6P — CID 90083072

About [(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

[(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 (PubChem CID 90083072) has the molecular formula C35H47F4N4O6P and a molecular weight of 726.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 90083072
• Molecular Formula: C35H47F4N4O6P
• Molecular Weight: 726.75 g/mol
• Exact Mass: 726.32
• IUPAC Name: [(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
• SMILES: CC(C)(C)OP(=O)(OCN1C(=O)[C@@H](NC[C@H](CCC(F)(F)F)[C@H](CC2CC2)C(N)=O)N=C(c2ccccc2)c2cccc(F)c21)OC(C)(C)C
• InChI: InChI=1S/C35H47F4N4O6P/c1-33(2,3)48-50(46,49-34(4,5)6)47-21-43-29-25(13-10-14-27(29)36)28(23-11-8-7-9-12-23)42-31(32(43)45)41-20-24(17-18-35(37,38)39)26(30(40)44)19-22-15-16-22/h7-14,22,24,26,31,41H,15-21H2,1-6H3,(H2,40,44)/t24-,26-,31-/m0/s1
• InChIKey: HSSHHLXECQQMDQ-NLVXVLGSSA-N
• XLogP: 7.50
• TPSA: 132.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.75
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(C)(C)OP(=O)(OCN1C(=O)[C@@H](NC[C@H](CCC(F)(F)F)[C@H](CC2CC2)C(N)=O)N=C(c2ccccc2)c2cccc(F)c21)OC(C)(C)C.

What is the InChIKey of [(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?

The InChIKey is HSSHHLXECQQMDQ-NLVXVLGSSA-N. The full InChI is InChI=1S/C35H47F4N4O6P/c1-33(2,3)48-50(46,49-34(4,5)6)47-21-43-29-25(13-10-14-27(29)36)28(23-11-8-7-9-12-23)42-31(32(43)45)41-20-24(17-18-35(37,38)39)26(30(40)44)19-22-15-16-22/h7-14,22,24,26,31,41H,15-21H2,1-6H3,(H2,40,44)/t24-,26-,31-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 726.75 g/mol, XLogP of 7.50, 15 rotatable bonds, 2 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]-5,5,5-trifluoropentyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl ditert-butyl phosphate is sourced from PubChem (CID 90083072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).