[(1S,2S)-6-fluoro-2-[2-[methyl-[4-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

C33H44FN3O5 — CID 70389928

IUPAC[(1S,2S)-6-fluoro-2-[2-[methyl-[4-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCN(C)CCCCN2C(=O)CN(C)C(=O)c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C33H44FN3O5/c1-23(2)31-26-13-12-25(34)20-24(26)14-15-33(31,42-30(39)22-41-5)16-19-35(3)17-8-9-18-37-28-11-7-6-10-27(28)32(40)36(4)21-29(37)38/h6-7,10-13,20,23,31H,8-9,14-19,21-22H2,1-5H3/t31-,33-/m0/s1
InChIKeyBEUDQMKOAPFJHS-WEZIJMHWSA-N
MW581.73 g/mol
LogP4.66
Rot. Bonds12

About [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

[(1S,2S)-6-fluoro-2-[2-[methyl-[4-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (PubChem CID 70389928) has the molecular formula C33H44FN3O5 and a molecular weight of 581.73 g/mol. Its IUPAC name is [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(1S,2S)-6-fluoro-2-[2-[methyl-[4-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
PubChem CID70389928
Molecular FormulaC33H44FN3O5
Molecular Weight581.73 g/mol
Exact Mass581.33
IUPAC Name[(1S,2S)-6-fluoro-2-[2-[methyl-[4-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCN(C)CCCCN2C(=O)CN(C)C(=O)c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C33H44FN3O5/c1-23(2)31-26-13-12-25(34)20-24(26)14-15-33(31,42-30(39)22-41-5)16-19-35(3)17-8-9-18-37-28-11-7-6-10-27(28)32(40)36(4)21-29(37)38/h6-7,10-13,20,23,31H,8-9,14-19,21-22H2,1-5H3/t31-,33-/m0/s1
InChIKeyBEUDQMKOAPFJHS-WEZIJMHWSA-N
XLogP4.66
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.73
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The IUPAC name of [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (CID 70389928) is [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate.
What is the SMILES notation for [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The canonical SMILES for [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is COCC(=O)O[C@]1(CCN(C)CCCCN2C(=O)CN(C)C(=O)c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C.
What is the InChIKey of [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The InChIKey is BEUDQMKOAPFJHS-WEZIJMHWSA-N. The full InChI is InChI=1S/C33H44FN3O5/c1-23(2)31-26-13-12-25(34)20-24(26)14-15-33(31,42-30(39)22-41-5)16-19-35(3)17-8-9-18-37-28-11-7-6-10-27(28)32(40)36(4)21-29(37)38/h6-7,10-13,20,23,31H,8-9,14-19,21-22H2,1-5H3/t31-,33-/m0/s1.
What are the key properties of [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
[(1S,2S)-6-fluoro-2-[2-[methyl-[4-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate has a molecular weight of 581.73 g/mol, XLogP of 4.66, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is sourced from PubChem (CID 70389928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).