16,17-dihydroxy-N-(2-methoxyethyl)-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide

C28H24N4O6 — CID 58993351

IUPAC16,17-dihydroxy-N-(2-methoxyethyl)-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide
SMILESCOCCNC(=O)C1(O)Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)CC1O)C(=O)NC4=O
InChIInChI=1S/C28H24N4O6/c1-38-11-10-29-27(36)28(37)13-32-17-9-5-3-7-15(17)20-22-21(25(34)30-26(22)35)19-14-6-2-4-8-16(14)31(12-18(28)33)23(19)24(20)32/h2-9,18,33,37H,10-13H2,1H3,(H,29,36)(H,30,34,35)
InChIKeyDOBSXGPNJKGZRC-UHFFFAOYSA-N
MW512.52 g/mol
LogP1.65
Rot. Bonds4

About 16,17-dihydroxy-N-(2-methoxyethyl)-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide

16,17-dihydroxy-N-(2-methoxyethyl)-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide (PubChem CID 58993351) has the molecular formula C28H24N4O6 and a molecular weight of 512.52 g/mol. Its IUPAC name is 16,17-dihydroxy-N-(2-methoxyethyl)-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide.

Molecular Properties

Compound Name16,17-dihydroxy-N-(2-methoxyethyl)-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide
PubChem CID58993351
Molecular FormulaC28H24N4O6
Molecular Weight512.52 g/mol
Exact Mass512.17
IUPAC Name16,17-dihydroxy-N-(2-methoxyethyl)-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide
SMILESCOCCNC(=O)C1(O)Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)CC1O)C(=O)NC4=O
InChIInChI=1S/C28H24N4O6/c1-38-11-10-29-27(36)28(37)13-32-17-9-5-3-7-15(17)20-22-21(25(34)30-26(22)35)19-14-6-2-4-8-16(14)31(12-18(28)33)23(19)24(20)32/h2-9,18,33,37H,10-13H2,1H3,(H,29,36)(H,30,34,35)
InChIKeyDOBSXGPNJKGZRC-UHFFFAOYSA-N
XLogP1.65
TPSA134.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 16,17-dihydroxy-N-(2-methoxyethyl)-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-dihydroxy-N-(2-methoxyethyl)-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide?
The IUPAC name of 16,17-dihydroxy-N-(2-methoxyethyl)-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide (CID 58993351) is 16,17-dihydroxy-N-(2-methoxyethyl)-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide.
What is the SMILES notation for 16,17-dihydroxy-N-(2-methoxyethyl)-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide?
The canonical SMILES for 16,17-dihydroxy-N-(2-methoxyethyl)-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide is COCCNC(=O)C1(O)Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)CC1O)C(=O)NC4=O.
What is the InChIKey of 16,17-dihydroxy-N-(2-methoxyethyl)-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide?
The InChIKey is DOBSXGPNJKGZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O6/c1-38-11-10-29-27(36)28(37)13-32-17-9-5-3-7-15(17)20-22-21(25(34)30-26(22)35)19-14-6-2-4-8-16(14)31(12-18(28)33)23(19)24(20)32/h2-9,18,33,37H,10-13H2,1H3,(H,29,36)(H,30,34,35).
What are the key properties of 16,17-dihydroxy-N-(2-methoxyethyl)-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide?
16,17-dihydroxy-N-(2-methoxyethyl)-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide has a molecular weight of 512.52 g/mol, XLogP of 1.65, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dihydroxy-N-(2-methoxyethyl)-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide is sourced from PubChem (CID 58993351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).