2-(19,31-dimethyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid

C32H34N4O4 — CID 170383462

IUPAC2-(19,31-dimethyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid
SMILESCc1cc2cc(C)c1C(=O)N1CCc3ccc(cc3C1)C(CC(=O)O)c1ccc3c(c1)nnn3CCCCCO2
InChIInChI=1S/C32H34N4O4/c1-20-14-26-15-21(2)31(20)32(39)35-12-10-22-6-7-23(16-25(22)19-35)27(18-30(37)38)24-8-9-29-28(17-24)33-34-36(29)11-4-3-5-13-40-26/h6-9,14-17,27H,3-5,10-13,18-19H2,1-2H3,(H,37,38)
InChIKeyXJPADXCLDCBLNS-UHFFFAOYSA-N
MW538.65 g/mol
LogP5.42
Rot. Bonds2

About 2-(19,31-dimethyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid

2-(19,31-dimethyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid (PubChem CID 170383462) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-(19,31-dimethyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(19,31-dimethyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid
PubChem CID170383462
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Name2-(19,31-dimethyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid
SMILESCc1cc2cc(C)c1C(=O)N1CCc3ccc(cc3C1)C(CC(=O)O)c1ccc3c(c1)nnn3CCCCCO2
InChIInChI=1S/C32H34N4O4/c1-20-14-26-15-21(2)31(20)32(39)35-12-10-22-6-7-23(16-25(22)19-35)27(18-30(37)38)24-8-9-29-28(17-24)33-34-36(29)11-4-3-5-13-40-26/h6-9,14-17,27H,3-5,10-13,18-19H2,1-2H3,(H,37,38)
InChIKeyXJPADXCLDCBLNS-UHFFFAOYSA-N
XLogP5.42
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(19,31-dimethyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(19,31-dimethyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid?
The IUPAC name of 2-(19,31-dimethyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid (CID 170383462) is 2-(19,31-dimethyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid.
What is the SMILES notation for 2-(19,31-dimethyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid?
The canonical SMILES for 2-(19,31-dimethyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid is Cc1cc2cc(C)c1C(=O)N1CCc3ccc(cc3C1)C(CC(=O)O)c1ccc3c(c1)nnn3CCCCCO2.
What is the InChIKey of 2-(19,31-dimethyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid?
The InChIKey is XJPADXCLDCBLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-20-14-26-15-21(2)31(20)32(39)35-12-10-22-6-7-23(16-25(22)19-35)27(18-30(37)38)24-8-9-29-28(17-24)33-34-36(29)11-4-3-5-13-40-26/h6-9,14-17,27H,3-5,10-13,18-19H2,1-2H3,(H,37,38).
What are the key properties of 2-(19,31-dimethyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid?
2-(19,31-dimethyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid has a molecular weight of 538.65 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(19,31-dimethyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid is sourced from PubChem (CID 170383462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).