methyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5,8,9-tetrahydro-3H-1,5-benzodiazepin-1-yl]acetate

C17H25N3O5 — CID 67021956

IUPACmethyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5,8,9-tetrahydro-3H-1,5-benzodiazepin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CNC2=C1CCC=C2
InChIInChI=1S/C17H25N3O5/c1-17(2,3)25-16(23)19-12-9-18-11-7-5-6-8-13(11)20(15(12)22)10-14(21)24-4/h5,7,12,18H,6,8-10H2,1-4H3,(H,19,23)/t12-/m0/s1
InChIKeyIVXFLPSRTJIMIQ-LBPRGKRZSA-N
MW351.40 g/mol
LogP1.05
Rot. Bonds3

About methyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5,8,9-tetrahydro-3H-1,5-benzodiazepin-1-yl]acetate

methyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5,8,9-tetrahydro-3H-1,5-benzodiazepin-1-yl]acetate (PubChem CID 67021956) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5,8,9-tetrahydro-3H-1,5-benzodiazepin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5,8,9-tetrahydro-3H-1,5-benzodiazepin-1-yl]acetate
PubChem CID67021956
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Namemethyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5,8,9-tetrahydro-3H-1,5-benzodiazepin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CNC2=C1CCC=C2
InChIInChI=1S/C17H25N3O5/c1-17(2,3)25-16(23)19-12-9-18-11-7-5-6-8-13(11)20(15(12)22)10-14(21)24-4/h5,7,12,18H,6,8-10H2,1-4H3,(H,19,23)/t12-/m0/s1
InChIKeyIVXFLPSRTJIMIQ-LBPRGKRZSA-N
XLogP1.05
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5,8,9-tetrahydro-3H-1,5-benzodiazepin-1-yl]acetate?
The IUPAC name of methyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5,8,9-tetrahydro-3H-1,5-benzodiazepin-1-yl]acetate (CID 67021956) is methyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5,8,9-tetrahydro-3H-1,5-benzodiazepin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5,8,9-tetrahydro-3H-1,5-benzodiazepin-1-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5,8,9-tetrahydro-3H-1,5-benzodiazepin-1-yl]acetate is COC(=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CNC2=C1CCC=C2.
What is the InChIKey of methyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5,8,9-tetrahydro-3H-1,5-benzodiazepin-1-yl]acetate?
The InChIKey is IVXFLPSRTJIMIQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-17(2,3)25-16(23)19-12-9-18-11-7-5-6-8-13(11)20(15(12)22)10-14(21)24-4/h5,7,12,18H,6,8-10H2,1-4H3,(H,19,23)/t12-/m0/s1.
What are the key properties of methyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5,8,9-tetrahydro-3H-1,5-benzodiazepin-1-yl]acetate?
methyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5,8,9-tetrahydro-3H-1,5-benzodiazepin-1-yl]acetate has a molecular weight of 351.40 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5,8,9-tetrahydro-3H-1,5-benzodiazepin-1-yl]acetate is sourced from PubChem (CID 67021956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).