2-[30-(carboxymethyl)-6,9,12,23,26,29-hexaoxo-1,7,10,13,16,17,18,24,27,30,33,34-dodecazatricyclo[30.2.1.115,18]hexatriaconta-15(36),16,32(35),33-tetraen-13-yl]acetic acid

C28H40N12O10 — CID 162409353

IUPAC2-[30-(carboxymethyl)-6,9,12,23,26,29-hexaoxo-1,7,10,13,16,17,18,24,27,30,33,34-dodecazatricyclo[30.2.1.115,18]hexatriaconta-15(36),16,32(35),33-tetraen-13-yl]acetic acid
SMILESO=C(O)CN1Cc2cn(nn2)CCCCC(=O)NCC(=O)NCC(=O)N(CC(=O)O)Cc2cn(nn2)CCCCC(=O)NCC(=O)NCC1=O
InChIInChI=1S/C28H40N12O10/c41-21-5-1-3-7-39-15-19(33-35-39)13-37(17-27(47)48)26(46)12-32-24(44)10-30-22(42)6-2-4-8-40-16-20(34-36-40)14-38(18-28(49)50)25(45)11-31-23(43)9-29-21/h15-16H,1-14,17-18H2,(H,29,41)(H,30,42)(H,31,43)(H,32,44)(H,47,48)(H,49,50)
InChIKeyBWDFSYNSMZEPER-UHFFFAOYSA-N
MW704.70 g/mol
LogP-3.78
Rot. Bonds4

About 2-[30-(carboxymethyl)-6,9,12,23,26,29-hexaoxo-1,7,10,13,16,17,18,24,27,30,33,34-dodecazatricyclo[30.2.1.115,18]hexatriaconta-15(36),16,32(35),33-tetraen-13-yl]acetic acid

2-[30-(carboxymethyl)-6,9,12,23,26,29-hexaoxo-1,7,10,13,16,17,18,24,27,30,33,34-dodecazatricyclo[30.2.1.115,18]hexatriaconta-15(36),16,32(35),33-tetraen-13-yl]acetic acid (PubChem CID 162409353) has the molecular formula C28H40N12O10 and a molecular weight of 704.70 g/mol. Its IUPAC name is 2-[30-(carboxymethyl)-6,9,12,23,26,29-hexaoxo-1,7,10,13,16,17,18,24,27,30,33,34-dodecazatricyclo[30.2.1.115,18]hexatriaconta-15(36),16,32(35),33-tetraen-13-yl]acetic acid.

Molecular Properties

Compound Name2-[30-(carboxymethyl)-6,9,12,23,26,29-hexaoxo-1,7,10,13,16,17,18,24,27,30,33,34-dodecazatricyclo[30.2.1.115,18]hexatriaconta-15(36),16,32(35),33-tetraen-13-yl]acetic acid
PubChem CID162409353
Molecular FormulaC28H40N12O10
Molecular Weight704.70 g/mol
Exact Mass704.30
IUPAC Name2-[30-(carboxymethyl)-6,9,12,23,26,29-hexaoxo-1,7,10,13,16,17,18,24,27,30,33,34-dodecazatricyclo[30.2.1.115,18]hexatriaconta-15(36),16,32(35),33-tetraen-13-yl]acetic acid
SMILESO=C(O)CN1Cc2cn(nn2)CCCCC(=O)NCC(=O)NCC(=O)N(CC(=O)O)Cc2cn(nn2)CCCCC(=O)NCC(=O)NCC1=O
InChIInChI=1S/C28H40N12O10/c41-21-5-1-3-7-39-15-19(33-35-39)13-37(17-27(47)48)26(46)12-32-24(44)10-30-22(42)6-2-4-8-40-16-20(34-36-40)14-38(18-28(49)50)25(45)11-31-23(43)9-29-21/h15-16H,1-14,17-18H2,(H,29,41)(H,30,42)(H,31,43)(H,32,44)(H,47,48)(H,49,50)
InChIKeyBWDFSYNSMZEPER-UHFFFAOYSA-N
XLogP-3.78
TPSA293.04 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.70
LogP ≤ 5-3.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 2-[30-(carboxymethyl)-6,9,12,23,26,29-hexaoxo-1,7,10,13,16,17,18,24,27,30,33,34-dodecazatricyclo[30.2.1.115,18]hexatriaconta-15(36),16,32(35),33-tetraen-13-yl]acetic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[30-(carboxymethyl)-6,9,12,23,26,29-hexaoxo-1,7,10,13,16,17,18,24,27,30,33,34-dodecazatricyclo[30.2.1.115,18]hexatriaconta-15(36),16,32(35),33-tetraen-13-yl]acetic acid?
The IUPAC name of 2-[30-(carboxymethyl)-6,9,12,23,26,29-hexaoxo-1,7,10,13,16,17,18,24,27,30,33,34-dodecazatricyclo[30.2.1.115,18]hexatriaconta-15(36),16,32(35),33-tetraen-13-yl]acetic acid (CID 162409353) is 2-[30-(carboxymethyl)-6,9,12,23,26,29-hexaoxo-1,7,10,13,16,17,18,24,27,30,33,34-dodecazatricyclo[30.2.1.115,18]hexatriaconta-15(36),16,32(35),33-tetraen-13-yl]acetic acid.
What is the SMILES notation for 2-[30-(carboxymethyl)-6,9,12,23,26,29-hexaoxo-1,7,10,13,16,17,18,24,27,30,33,34-dodecazatricyclo[30.2.1.115,18]hexatriaconta-15(36),16,32(35),33-tetraen-13-yl]acetic acid?
The canonical SMILES for 2-[30-(carboxymethyl)-6,9,12,23,26,29-hexaoxo-1,7,10,13,16,17,18,24,27,30,33,34-dodecazatricyclo[30.2.1.115,18]hexatriaconta-15(36),16,32(35),33-tetraen-13-yl]acetic acid is O=C(O)CN1Cc2cn(nn2)CCCCC(=O)NCC(=O)NCC(=O)N(CC(=O)O)Cc2cn(nn2)CCCCC(=O)NCC(=O)NCC1=O.
What is the InChIKey of 2-[30-(carboxymethyl)-6,9,12,23,26,29-hexaoxo-1,7,10,13,16,17,18,24,27,30,33,34-dodecazatricyclo[30.2.1.115,18]hexatriaconta-15(36),16,32(35),33-tetraen-13-yl]acetic acid?
The InChIKey is BWDFSYNSMZEPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N12O10/c41-21-5-1-3-7-39-15-19(33-35-39)13-37(17-27(47)48)26(46)12-32-24(44)10-30-22(42)6-2-4-8-40-16-20(34-36-40)14-38(18-28(49)50)25(45)11-31-23(43)9-29-21/h15-16H,1-14,17-18H2,(H,29,41)(H,30,42)(H,31,43)(H,32,44)(H,47,48)(H,49,50).
What are the key properties of 2-[30-(carboxymethyl)-6,9,12,23,26,29-hexaoxo-1,7,10,13,16,17,18,24,27,30,33,34-dodecazatricyclo[30.2.1.115,18]hexatriaconta-15(36),16,32(35),33-tetraen-13-yl]acetic acid?
2-[30-(carboxymethyl)-6,9,12,23,26,29-hexaoxo-1,7,10,13,16,17,18,24,27,30,33,34-dodecazatricyclo[30.2.1.115,18]hexatriaconta-15(36),16,32(35),33-tetraen-13-yl]acetic acid has a molecular weight of 704.70 g/mol, XLogP of -3.78, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[30-(carboxymethyl)-6,9,12,23,26,29-hexaoxo-1,7,10,13,16,17,18,24,27,30,33,34-dodecazatricyclo[30.2.1.115,18]hexatriaconta-15(36),16,32(35),33-tetraen-13-yl]acetic acid is sourced from PubChem (CID 162409353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).