4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid

C97H144N4O29 — CID 163772033

IUPAC4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid
SMILESCCCCC(=O)C(CC(=O)OCc1ccccc1)C(=O)OC.CCCCC(=O)CC(=O)OC.CCCCC(N)C(CC(=O)OCc1ccccc1)C(=O)OC.CCCCC(NC(=O)OC(C)(C)C)C(CC(=O)OCc1ccccc1)C(=O)O.CCCCC(NC(=O)OC(C)(C)C)C(CC(=O)OCc1ccccc1)C(=O)OC.CCCCC1NC(=O)OC(=O)C1CC(=O)OCC
InChIInChI=1S/C22H33NO6.C21H31NO6.C17H25NO4.C17H22O5.C12H19NO5.C8H14O3/c1-6-7-13-18(23-21(26)29-22(2,3)4)17(20(25)27-5)14-19(24)28-15-16-11-9-8-10-12-16;1-5-6-12-17(22-20(26)28-21(2,3)4)16(19(24)25)13-18(23)27-14-15-10-8-7-9-11-15;2*1-3-4-10-15(18)14(17(20)21-2)11-16(19)22-12-13-8-6-5-7-9-13;1-3-5-6-9-8(7-10(14)17-4-2)11(15)18-12(16)13-9;1-3-4-5-7(9)6-8(10)11-2/h8-12,17-18H,6-7,13-15H2,1-5H3,(H,23,26);7-11,16-17H,5-6,12-14H2,1-4H3,(H,22,26)(H,24,25);5-9,14-15H,3-4,10-12,18H2,1-2H3;5-9,14H,3-4,10-12H2,1-2H3;8-9H,3-7H2,1-2H3,(H,13,16);3-6H2,1-2H3
InChIKeyMHGHFEUYPZRSDG-UHFFFAOYSA-N
MW1830.22 g/mol
LogP15.68
Rot. Bonds49

About 4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid

4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid (PubChem CID 163772033) has the molecular formula C97H144N4O29 and a molecular weight of 1830.22 g/mol. Its IUPAC name is 4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid.

Molecular Properties

Compound Name4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid
PubChem CID163772033
Molecular FormulaC97H144N4O29
Molecular Weight1830.22 g/mol
Exact Mass1828.99
IUPAC Name4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid
SMILESCCCCC(=O)C(CC(=O)OCc1ccccc1)C(=O)OC.CCCCC(=O)CC(=O)OC.CCCCC(N)C(CC(=O)OCc1ccccc1)C(=O)OC.CCCCC(NC(=O)OC(C)(C)C)C(CC(=O)OCc1ccccc1)C(=O)O.CCCCC(NC(=O)OC(C)(C)C)C(CC(=O)OCc1ccccc1)C(=O)OC.CCCCC1NC(=O)OC(=O)C1CC(=O)OCC
InChIInChI=1S/C22H33NO6.C21H31NO6.C17H25NO4.C17H22O5.C12H19NO5.C8H14O3/c1-6-7-13-18(23-21(26)29-22(2,3)4)17(20(25)27-5)14-19(24)28-15-16-11-9-8-10-12-16;1-5-6-12-17(22-20(26)28-21(2,3)4)16(19(24)25)13-18(23)27-14-15-10-8-7-9-11-15;2*1-3-4-10-15(18)14(17(20)21-2)11-16(19)22-12-13-8-6-5-7-9-13;1-3-5-6-9-8(7-10(14)17-4-2)11(15)18-12(16)13-9;1-3-4-5-7(9)6-8(10)11-2/h8-12,17-18H,6-7,13-15H2,1-5H3,(H,23,26);7-11,16-17H,5-6,12-14H2,1-4H3,(H,22,26)(H,24,25);5-9,14-15H,3-4,10-12,18H2,1-2H3;5-9,14H,3-4,10-12H2,1-2H3;8-9H,3-7H2,1-2H3,(H,13,16);3-6H2,1-2H3
InChIKeyMHGHFEUYPZRSDG-UHFFFAOYSA-N
XLogP15.68
TPSA466.22 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds49
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001830.22
LogP ≤ 515.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid 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 4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid?
The IUPAC name of 4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid (CID 163772033) is 4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid.
What is the SMILES notation for 4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid?
The canonical SMILES for 4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid is CCCCC(=O)C(CC(=O)OCc1ccccc1)C(=O)OC.CCCCC(=O)CC(=O)OC.CCCCC(N)C(CC(=O)OCc1ccccc1)C(=O)OC.CCCCC(NC(=O)OC(C)(C)C)C(CC(=O)OCc1ccccc1)C(=O)O.CCCCC(NC(=O)OC(C)(C)C)C(CC(=O)OCc1ccccc1)C(=O)OC.CCCCC1NC(=O)OC(=O)C1CC(=O)OCC.
What is the InChIKey of 4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid?
The InChIKey is MHGHFEUYPZRSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO6.C21H31NO6.C17H25NO4.C17H22O5.C12H19NO5.C8H14O3/c1-6-7-13-18(23-21(26)29-22(2,3)4)17(20(25)27-5)14-19(24)28-15-16-11-9-8-10-12-16;1-5-6-12-17(22-20(26)28-21(2,3)4)16(19(24)25)13-18(23)27-14-15-10-8-7-9-11-15;2*1-3-4-10-15(18)14(17(20)21-2)11-16(19)22-12-13-8-6-5-7-9-13;1-3-5-6-9-8(7-10(14)17-4-2)11(15)18-12(16)13-9;1-3-4-5-7(9)6-8(10)11-2/h8-12,17-18H,6-7,13-15H2,1-5H3,(H,23,26);7-11,16-17H,5-6,12-14H2,1-4H3,(H,22,26)(H,24,25);5-9,14-15H,3-4,10-12,18H2,1-2H3;5-9,14H,3-4,10-12H2,1-2H3;8-9H,3-7H2,1-2H3,(H,13,16);3-6H2,1-2H3.
What are the key properties of 4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid?
4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid has a molecular weight of 1830.22 g/mol, XLogP of 15.68, 49 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid is sourced from PubChem (CID 163772033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).