tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]acetate

C25H27ClN4O4 — CID 15670875

IUPACtert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]acetate
SMILESCc1cccc(NC(=O)NCC(=O)N(CC(=O)OC(C)(C)C)c2ccc(Cl)c3ccncc23)c1
InChIInChI=1S/C25H27ClN4O4/c1-16-6-5-7-17(12-16)29-24(33)28-14-22(31)30(15-23(32)34-25(2,3)4)21-9-8-20(26)18-10-11-27-13-19(18)21/h5-13H,14-15H2,1-4H3,(H2,28,29,33)
InChIKeyBXDDOGSSENJEPY-UHFFFAOYSA-N
MW482.97 g/mol
LogP4.69
Rot. Bonds6

About tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]acetate

tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]acetate (PubChem CID 15670875) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]acetate
PubChem CID15670875
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Nametert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]acetate
SMILESCc1cccc(NC(=O)NCC(=O)N(CC(=O)OC(C)(C)C)c2ccc(Cl)c3ccncc23)c1
InChIInChI=1S/C25H27ClN4O4/c1-16-6-5-7-17(12-16)29-24(33)28-14-22(31)30(15-23(32)34-25(2,3)4)21-9-8-20(26)18-10-11-27-13-19(18)21/h5-13H,14-15H2,1-4H3,(H2,28,29,33)
InChIKeyBXDDOGSSENJEPY-UHFFFAOYSA-N
XLogP4.69
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]acetate with MolForge

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Related Compounds

tert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate
CID 18930576
3-[[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid
CID 15670908
tert-butyl 2-[(3-chlorophenyl)carbamoylamino]acetate
CID 140974829
tert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate
CID 18930619
2-(N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetic acid
CID 18951141
N-[2-(3-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-phenylacetamide
CID 14996931
N-[2-(benzylamino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-phenylacetamide
CID 14996884
2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid
CID 139763574
ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate
CID 19002043
2-[(3-methylphenyl)carbamoylamino]acetamide
CID 47122532
tert-butyl 2-(3-acetamido-N-(2,4,6-trichlorobenzoyl)anilino)acetate
CID 59029174
2-(4-chlorophenyl)-2-(N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetic acid
CID 18951163

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]acetate?
The IUPAC name of tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]acetate (CID 15670875) is tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]acetate is Cc1cccc(NC(=O)NCC(=O)N(CC(=O)OC(C)(C)C)c2ccc(Cl)c3ccncc23)c1.
What is the InChIKey of tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]acetate?
The InChIKey is BXDDOGSSENJEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-16-6-5-7-17(12-16)29-24(33)28-14-22(31)30(15-23(32)34-25(2,3)4)21-9-8-20(26)18-10-11-27-13-19(18)21/h5-13H,14-15H2,1-4H3,(H2,28,29,33).
What are the key properties of tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]acetate?
tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]acetate has a molecular weight of 482.97 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]acetate is sourced from PubChem (CID 15670875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).