2-[4-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate

C37H36BrF3N4O6 — CID 118076985

About 2-[4-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate

2-[4-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate (PubChem CID 118076985) has the molecular formula C37H36BrF3N4O6 and a molecular weight of 769.62 g/mol. Its IUPAC name is 2-[4-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[4-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate
• PubChem CID: 118076985
• Molecular Formula: C37H36BrF3N4O6
• Molecular Weight: 769.62 g/mol
• Exact Mass: 768.18
• IUPAC Name: 2-[4-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)(C)OC(=O)C(F)(F)F)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
• InChI: InChI=1S/C37H36BrF3N4O6/c1-21(42-4)32(46)43-28-20-45(33(47)22-10-13-24(14-11-22)36(2,3)51-35(49)37(39,40)41)30-9-7-6-8-29(30)44(34(28)48)19-27-26-16-15-25(38)18-23(26)12-17-31(27)50-5/h6-18,21,28,42H,19-20H2,1-5H3,(H,43,46)/t21-,28-/m0/s1
• InChIKey: OUUMTZVYUJYNFQ-KMRXNPHXSA-N
• XLogP: 6.24
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.62
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate?

The IUPAC name of 2-[4-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate (CID 118076985) is 2-[4-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[4-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate?

The canonical SMILES for 2-[4-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)(C)OC(=O)C(F)(F)F)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.

What is the InChIKey of 2-[4-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate?

The InChIKey is OUUMTZVYUJYNFQ-KMRXNPHXSA-N. The full InChI is InChI=1S/C37H36BrF3N4O6/c1-21(42-4)32(46)43-28-20-45(33(47)22-10-13-24(14-11-22)36(2,3)51-35(49)37(39,40)41)30-9-7-6-8-29(30)44(34(28)48)19-27-26-16-15-25(38)18-23(26)12-17-31(27)50-5/h6-18,21,28,42H,19-20H2,1-5H3,(H,43,46)/t21-,28-/m0/s1.

What are the key properties of 2-[4-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate?

2-[4-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 769.62 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 118076985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).