methyl 2-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

C20H27N3O4 — CID 93065343

IUPACmethyl 2-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCC[C@H](C)NC(=O)CN1C(=O)C=C(CC(=O)OC)Nc2cc(C)c(C)cc21
InChIInChI=1S/C20H27N3O4/c1-6-14(4)21-18(24)11-23-17-8-13(3)12(2)7-16(17)22-15(9-19(23)25)10-20(26)27-5/h7-9,14,22H,6,10-11H2,1-5H3,(H,21,24)/t14-/m0/s1
InChIKeyVEPOALGIWXGNHA-AWEZNQCLSA-N
MW373.45 g/mol
LogP2.42
Rot. Bonds6

About methyl 2-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

methyl 2-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (PubChem CID 93065343) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl 2-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
PubChem CID93065343
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Namemethyl 2-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCC[C@H](C)NC(=O)CN1C(=O)C=C(CC(=O)OC)Nc2cc(C)c(C)cc21
InChIInChI=1S/C20H27N3O4/c1-6-14(4)21-18(24)11-23-17-8-13(3)12(2)7-16(17)22-15(9-19(23)25)10-20(26)27-5/h7-9,14,22H,6,10-11H2,1-5H3,(H,21,24)/t14-/m0/s1
InChIKeyVEPOALGIWXGNHA-AWEZNQCLSA-N
XLogP2.42
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (CID 93065343) is methyl 2-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is CC[C@H](C)NC(=O)CN1C(=O)C=C(CC(=O)OC)Nc2cc(C)c(C)cc21.
What is the InChIKey of methyl 2-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The InChIKey is VEPOALGIWXGNHA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-6-14(4)21-18(24)11-23-17-8-13(3)12(2)7-16(17)22-15(9-19(23)25)10-20(26)27-5/h7-9,14,22H,6,10-11H2,1-5H3,(H,21,24)/t14-/m0/s1.
What are the key properties of methyl 2-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
methyl 2-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate has a molecular weight of 373.45 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 93065343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).