(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione

C28H24N4O3 — CID 89472377

IUPAC(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
SMILESCN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIInChI=1S/C28H24N4O3/c1-13-16(29-3)12-19-31-17-10-6-4-8-14(17)20-22-23(27(34)30-26(22)33)21-15-9-5-7-11-18(15)32(25(21)24(20)31)28(13,2)35-19/h4-11,13,16,19,29H,12H2,1-3H3,(H,30,33,34)/t13-,16-,19-,28+/m1/s1
InChIKeyPHGFMFSLFHROOY-ZGOBFKDFSA-N
MW464.53 g/mol
LogP4.62
Rot. Bonds1

About (2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione

(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione (PubChem CID 89472377) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is (2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione.

Molecular Properties

Compound Name(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
PubChem CID89472377
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
SMILESCN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIInChI=1S/C28H24N4O3/c1-13-16(29-3)12-19-31-17-10-6-4-8-14(17)20-22-23(27(34)30-26(22)33)21-15-9-5-7-11-18(15)32(25(21)24(20)31)28(13,2)35-19/h4-11,13,16,19,29H,12H2,1-3H3,(H,30,33,34)/t13-,16-,19-,28+/m1/s1
InChIKeyPHGFMFSLFHROOY-ZGOBFKDFSA-N
XLogP4.62
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione?
The IUPAC name of (2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione (CID 89472377) is (2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione.
What is the SMILES notation for (2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione?
The canonical SMILES for (2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione is CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O.
What is the InChIKey of (2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione?
The InChIKey is PHGFMFSLFHROOY-ZGOBFKDFSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-13-16(29-3)12-19-31-17-10-6-4-8-14(17)20-22-23(27(34)30-26(22)33)21-15-9-5-7-11-18(15)32(25(21)24(20)31)28(13,2)35-19/h4-11,13,16,19,29H,12H2,1-3H3,(H,30,33,34)/t13-,16-,19-,28+/m1/s1.
What are the key properties of (2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione?
(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione has a molecular weight of 464.53 g/mol, XLogP of 4.62, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione is sourced from PubChem (CID 89472377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).