tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid

C48H60N8O20 — CID 158716510

IUPACtert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)CCN(C(=O)CCN1C(=O)C=CC1=O)N(CCC(=O)OC(C)(C)C)C(=O)CCN1C(=O)C=CC1=O.O=C(O)CCN(C(=O)CCN1C(=O)C=CC1=O)N(CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C28H38N4O10.C20H22N4O10/c1-27(2,3)41-25(39)13-17-31(23(37)11-15-29-19(33)7-8-20(29)34)32(18-14-26(40)42-28(4,5)6)24(38)12-16-30-21(35)9-10-22(30)36;25-13-1-2-14(26)21(13)9-5-17(29)23(11-7-19(31)32)24(12-8-20(33)34)18(30)6-10-22-15(27)3-4-16(22)28/h7-10H,11-18H2,1-6H3;1-4H,5-12H2,(H,31,32)(H,33,34)
InChIKeyIJJLWWFRIAZFOC-UHFFFAOYSA-N
MW1069.04 g/mol
LogP-1.21
Rot. Bonds24

About tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid

tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid (PubChem CID 158716510) has the molecular formula C48H60N8O20 and a molecular weight of 1069.04 g/mol. Its IUPAC name is tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Nametert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid
PubChem CID158716510
Molecular FormulaC48H60N8O20
Molecular Weight1069.04 g/mol
Exact Mass1068.39
IUPAC Nametert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)CCN(C(=O)CCN1C(=O)C=CC1=O)N(CCC(=O)OC(C)(C)C)C(=O)CCN1C(=O)C=CC1=O.O=C(O)CCN(C(=O)CCN1C(=O)C=CC1=O)N(CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C28H38N4O10.C20H22N4O10/c1-27(2,3)41-25(39)13-17-31(23(37)11-15-29-19(33)7-8-20(29)34)32(18-14-26(40)42-28(4,5)6)24(38)12-16-30-21(35)9-10-22(30)36;25-13-1-2-14(26)21(13)9-5-17(29)23(11-7-19(31)32)24(12-8-20(33)34)18(30)6-10-22-15(27)3-4-16(22)28/h7-10H,11-18H2,1-6H3;1-4H,5-12H2,(H,31,32)(H,33,34)
InChIKeyIJJLWWFRIAZFOC-UHFFFAOYSA-N
XLogP-1.21
TPSA357.96 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.04
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

Tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate
CID 118483295
Tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 159023920
Tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;1-(3-hydroxypropyl)pyrrole-2,5-dione
CID 163576664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid?
The IUPAC name of tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid (CID 158716510) is tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid is CC(C)(C)OC(=O)CCN(C(=O)CCN1C(=O)C=CC1=O)N(CCC(=O)OC(C)(C)C)C(=O)CCN1C(=O)C=CC1=O.O=C(O)CCN(C(=O)CCN1C(=O)C=CC1=O)N(CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid?
The InChIKey is IJJLWWFRIAZFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O10.C20H22N4O10/c1-27(2,3)41-25(39)13-17-31(23(37)11-15-29-19(33)7-8-20(29)34)32(18-14-26(40)42-28(4,5)6)24(38)12-16-30-21(35)9-10-22(30)36;25-13-1-2-14(26)21(13)9-5-17(29)23(11-7-19(31)32)24(12-8-20(33)34)18(30)6-10-22-15(27)3-4-16(22)28/h7-10H,11-18H2,1-6H3;1-4H,5-12H2,(H,31,32)(H,33,34).
What are the key properties of tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid?
tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid has a molecular weight of 1069.04 g/mol, XLogP of -1.21, 24 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 158716510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).