tert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate

C26H30ClN3O7 — CID 58984667

IUPACtert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)CN1Cc2ccccc2N(C(=O)c2ccc(OCCO)cc2Cl)CC1=O
InChIInChI=1S/C26H30ClN3O7/c1-26(2,3)37-24(34)13-28-22(32)15-29-14-17-6-4-5-7-21(17)30(16-23(29)33)25(35)19-9-8-18(12-20(19)27)36-11-10-31/h4-9,12,31H,10-11,13-16H2,1-3H3,(H,28,32)
InChIKeySGVMVOFIWOKZBV-UHFFFAOYSA-N
MW531.99 g/mol
LogP2.16
Rot. Bonds8

About tert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate

tert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate (PubChem CID 58984667) has the molecular formula C26H30ClN3O7 and a molecular weight of 531.99 g/mol. Its IUPAC name is tert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate
PubChem CID58984667
Molecular FormulaC26H30ClN3O7
Molecular Weight531.99 g/mol
Exact Mass531.18
IUPAC Nametert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)CN1Cc2ccccc2N(C(=O)c2ccc(OCCO)cc2Cl)CC1=O
InChIInChI=1S/C26H30ClN3O7/c1-26(2,3)37-24(34)13-28-22(32)15-29-14-17-6-4-5-7-21(17)30(16-23(29)33)25(35)19-9-8-18(12-20(19)27)36-11-10-31/h4-9,12,31H,10-11,13-16H2,1-3H3,(H,28,32)
InChIKeySGVMVOFIWOKZBV-UHFFFAOYSA-N
XLogP2.16
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.99
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate (CID 58984667) is tert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)CN1Cc2ccccc2N(C(=O)c2ccc(OCCO)cc2Cl)CC1=O.
What is the InChIKey of tert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate?
The InChIKey is SGVMVOFIWOKZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O7/c1-26(2,3)37-24(34)13-28-22(32)15-29-14-17-6-4-5-7-21(17)30(16-23(29)33)25(35)19-9-8-18(12-20(19)27)36-11-10-31/h4-9,12,31H,10-11,13-16H2,1-3H3,(H,28,32).
What are the key properties of tert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate?
tert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate has a molecular weight of 531.99 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate is sourced from PubChem (CID 58984667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).