2-hydroxypropane-1,2,3-tricarboxylic acid;2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide

C28H36N4O12 — CID 171670298

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
SMILESCc1ccc2c(c1)C(=O)NC1(CCC(=O)N(CC(=O)NCCN3CCCC3=O)CC1)O2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H28N4O5.C6H8O7/c1-15-4-5-17-16(13-15)21(30)24-22(31-17)7-6-20(29)26(11-8-22)14-18(27)23-9-12-25-10-2-3-19(25)28;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,13H,2-3,6-12,14H2,1H3,(H,23,27)(H,24,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyLOXRVASJVSJLHU-UHFFFAOYSA-N
MW620.61 g/mol
LogP-0.68
Rot. Bonds10

About 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide

2-hydroxypropane-1,2,3-tricarboxylic acid;2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide (PubChem CID 171670298) has the molecular formula C28H36N4O12 and a molecular weight of 620.61 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
PubChem CID171670298
Molecular FormulaC28H36N4O12
Molecular Weight620.61 g/mol
Exact Mass620.23
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
SMILESCc1ccc2c(c1)C(=O)NC1(CCC(=O)N(CC(=O)NCCN3CCCC3=O)CC1)O2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H28N4O5.C6H8O7/c1-15-4-5-17-16(13-15)21(30)24-22(31-17)7-6-20(29)26(11-8-22)14-18(27)23-9-12-25-10-2-3-19(25)28;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,13H,2-3,6-12,14H2,1H3,(H,23,27)(H,24,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyLOXRVASJVSJLHU-UHFFFAOYSA-N
XLogP-0.68
TPSA240.18 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.61
LogP ≤ 5-0.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide (CID 171670298) is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide is Cc1ccc2c(c1)C(=O)NC1(CCC(=O)N(CC(=O)NCCN3CCCC3=O)CC1)O2.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide?
The InChIKey is LOXRVASJVSJLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5.C6H8O7/c1-15-4-5-17-16(13-15)21(30)24-22(31-17)7-6-20(29)26(11-8-22)14-18(27)23-9-12-25-10-2-3-19(25)28;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,13H,2-3,6-12,14H2,1H3,(H,23,27)(H,24,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide?
2-hydroxypropane-1,2,3-tricarboxylic acid;2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide has a molecular weight of 620.61 g/mol, XLogP of -0.68, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 171670298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).