methyl 2-[(2R)-7-methyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

C24H37N3O5 — CID 59054805

IUPACmethyl 2-[(2R)-7-methyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
SMILESCOC(=O)C[C@H]1Nc2ccc(C)cc2CN(CCCCCCNC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C24H37N3O5/c1-17-10-11-19-18(14-17)16-27(22(29)20(26-19)15-21(28)31-5)13-9-7-6-8-12-25-23(30)32-24(2,3)4/h10-11,14,20,26H,6-9,12-13,15-16H2,1-5H3,(H,25,30)/t20-/m1/s1
InChIKeyZKVLTMBMDXFIOQ-HXUWFJFHSA-N
MW447.58 g/mol
LogP3.77
Rot. Bonds9

About methyl 2-[(2R)-7-methyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

methyl 2-[(2R)-7-methyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (PubChem CID 59054805) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is methyl 2-[(2R)-7-methyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-7-methyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
PubChem CID59054805
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Namemethyl 2-[(2R)-7-methyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
SMILESCOC(=O)C[C@H]1Nc2ccc(C)cc2CN(CCCCCCNC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C24H37N3O5/c1-17-10-11-19-18(14-17)16-27(22(29)20(26-19)15-21(28)31-5)13-9-7-6-8-12-25-23(30)32-24(2,3)4/h10-11,14,20,26H,6-9,12-13,15-16H2,1-5H3,(H,25,30)/t20-/m1/s1
InChIKeyZKVLTMBMDXFIOQ-HXUWFJFHSA-N
XLogP3.77
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-7-methyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-7-methyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (CID 59054805) is methyl 2-[(2R)-7-methyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-7-methyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-7-methyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is COC(=O)C[C@H]1Nc2ccc(C)cc2CN(CCCCCCNC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of methyl 2-[(2R)-7-methyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
The InChIKey is ZKVLTMBMDXFIOQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H37N3O5/c1-17-10-11-19-18(14-17)16-27(22(29)20(26-19)15-21(28)31-5)13-9-7-6-8-12-25-23(30)32-24(2,3)4/h10-11,14,20,26H,6-9,12-13,15-16H2,1-5H3,(H,25,30)/t20-/m1/s1.
What are the key properties of methyl 2-[(2R)-7-methyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
methyl 2-[(2R)-7-methyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate has a molecular weight of 447.58 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-7-methyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 59054805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).