[(2S)-1-[[(3S)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate

C20H25F3N4O4 — CID 11270670

About [(2S)-1-[[(3S)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate

[(2S)-1-[[(3S)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 11270670) has the molecular formula C20H25F3N4O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[[(3S)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 11270670
• Molecular Formula: C20H25F3N4O4
• Molecular Weight: 442.44 g/mol
• Exact Mass: 442.18
• IUPAC Name: [(2S)-1-[[(3S)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate
• SMILES: C[C@H](OC(=O)NCC(F)(F)F)C(=O)N[C@H]1CN(C)c2ccccc2N(CC2CC2)C1=O
• InChI: InChI=1S/C20H25F3N4O4/c1-12(31-19(30)24-11-20(21,22)23)17(28)25-14-10-26(2)15-5-3-4-6-16(15)27(18(14)29)9-13-7-8-13/h3-6,12-14H,7-11H2,1-2H3,(H,24,30)(H,25,28)/t12-,14-/m0/s1
• InChIKey: OILXOLRYNUYUES-JSGCOSHPSA-N
• XLogP: 2.04
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.44
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of [(2S)-1-[[(3S)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate (CID 11270670) is [(2S)-1-[[(3S)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate.

What is the SMILES notation for [(2S)-1-[[(3S)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate?

The canonical SMILES for [(2S)-1-[[(3S)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate is C[C@H](OC(=O)NCC(F)(F)F)C(=O)N[C@H]1CN(C)c2ccccc2N(CC2CC2)C1=O.

What is the InChIKey of [(2S)-1-[[(3S)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate?

The InChIKey is OILXOLRYNUYUES-JSGCOSHPSA-N. The full InChI is InChI=1S/C20H25F3N4O4/c1-12(31-19(30)24-11-20(21,22)23)17(28)25-14-10-26(2)15-5-3-4-6-16(15)27(18(14)29)9-13-7-8-13/h3-6,12-14H,7-11H2,1-2H3,(H,24,30)(H,25,28)/t12-,14-/m0/s1.

What are the key properties of [(2S)-1-[[(3S)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate?

[(2S)-1-[[(3S)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 442.44 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(3S)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 11270670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).