(3S,6R,7R)-N-[6-(hydroxyamino)-6-oxohexyl]-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4-azatricyclo[11.2.2.14,7]octadeca-1(16),13(17),14-triene-3-carboxamide

C27H39N3O6 — CID 10255473

IUPAC(3S,6R,7R)-N-[6-(hydroxyamino)-6-oxohexyl]-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4-azatricyclo[11.2.2.14,7]octadeca-1(16),13(17),14-triene-3-carboxamide
SMILESCC(C)C[C@H]1C(=O)N2C(=O)[C@@H]1CCCCOc1ccc(cc1)C[C@H]2C(=O)NCCCCCC(=O)NO
InChIInChI=1S/C27H39N3O6/c1-18(2)16-22-21-8-5-7-15-36-20-12-10-19(11-13-20)17-23(30(26(21)33)27(22)34)25(32)28-14-6-3-4-9-24(31)29-35/h10-13,18,21-23,35H,3-9,14-17H2,1-2H3,(H,28,32)(H,29,31)/t21-,22-,23+/m1/s1
InChIKeyJUOXUGXZWHMIOA-ZLNRFVROSA-N
MW501.62 g/mol
LogP2.99
Rot. Bonds9

About (3S,6R,7R)-N-[6-(hydroxyamino)-6-oxohexyl]-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4-azatricyclo[11.2.2.14,7]octadeca-1(16),13(17),14-triene-3-carboxamide

(3S,6R,7R)-N-[6-(hydroxyamino)-6-oxohexyl]-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4-azatricyclo[11.2.2.14,7]octadeca-1(16),13(17),14-triene-3-carboxamide (PubChem CID 10255473) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is (3S,6R,7R)-N-[6-(hydroxyamino)-6-oxohexyl]-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4-azatricyclo[11.2.2.14,7]octadeca-1(16),13(17),14-triene-3-carboxamide.

Molecular Properties

Compound Name(3S,6R,7R)-N-[6-(hydroxyamino)-6-oxohexyl]-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4-azatricyclo[11.2.2.14,7]octadeca-1(16),13(17),14-triene-3-carboxamide
PubChem CID10255473
Molecular FormulaC27H39N3O6
Molecular Weight501.62 g/mol
Exact Mass501.28
IUPAC Name(3S,6R,7R)-N-[6-(hydroxyamino)-6-oxohexyl]-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4-azatricyclo[11.2.2.14,7]octadeca-1(16),13(17),14-triene-3-carboxamide
SMILESCC(C)C[C@H]1C(=O)N2C(=O)[C@@H]1CCCCOc1ccc(cc1)C[C@H]2C(=O)NCCCCCC(=O)NO
InChIInChI=1S/C27H39N3O6/c1-18(2)16-22-21-8-5-7-15-36-20-12-10-19(11-13-20)17-23(30(26(21)33)27(22)34)25(32)28-14-6-3-4-9-24(31)29-35/h10-13,18,21-23,35H,3-9,14-17H2,1-2H3,(H,28,32)(H,29,31)/t21-,22-,23+/m1/s1
InChIKeyJUOXUGXZWHMIOA-ZLNRFVROSA-N
XLogP2.99
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7R)-N-[6-(hydroxyamino)-6-oxohexyl]-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4-azatricyclo[11.2.2.14,7]octadeca-1(16),13(17),14-triene-3-carboxamide?
The IUPAC name of (3S,6R,7R)-N-[6-(hydroxyamino)-6-oxohexyl]-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4-azatricyclo[11.2.2.14,7]octadeca-1(16),13(17),14-triene-3-carboxamide (CID 10255473) is (3S,6R,7R)-N-[6-(hydroxyamino)-6-oxohexyl]-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4-azatricyclo[11.2.2.14,7]octadeca-1(16),13(17),14-triene-3-carboxamide.
What is the SMILES notation for (3S,6R,7R)-N-[6-(hydroxyamino)-6-oxohexyl]-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4-azatricyclo[11.2.2.14,7]octadeca-1(16),13(17),14-triene-3-carboxamide?
The canonical SMILES for (3S,6R,7R)-N-[6-(hydroxyamino)-6-oxohexyl]-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4-azatricyclo[11.2.2.14,7]octadeca-1(16),13(17),14-triene-3-carboxamide is CC(C)C[C@H]1C(=O)N2C(=O)[C@@H]1CCCCOc1ccc(cc1)C[C@H]2C(=O)NCCCCCC(=O)NO.
What is the InChIKey of (3S,6R,7R)-N-[6-(hydroxyamino)-6-oxohexyl]-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4-azatricyclo[11.2.2.14,7]octadeca-1(16),13(17),14-triene-3-carboxamide?
The InChIKey is JUOXUGXZWHMIOA-ZLNRFVROSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-18(2)16-22-21-8-5-7-15-36-20-12-10-19(11-13-20)17-23(30(26(21)33)27(22)34)25(32)28-14-6-3-4-9-24(31)29-35/h10-13,18,21-23,35H,3-9,14-17H2,1-2H3,(H,28,32)(H,29,31)/t21-,22-,23+/m1/s1.
What are the key properties of (3S,6R,7R)-N-[6-(hydroxyamino)-6-oxohexyl]-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4-azatricyclo[11.2.2.14,7]octadeca-1(16),13(17),14-triene-3-carboxamide?
(3S,6R,7R)-N-[6-(hydroxyamino)-6-oxohexyl]-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4-azatricyclo[11.2.2.14,7]octadeca-1(16),13(17),14-triene-3-carboxamide has a molecular weight of 501.62 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7R)-N-[6-(hydroxyamino)-6-oxohexyl]-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4-azatricyclo[11.2.2.14,7]octadeca-1(16),13(17),14-triene-3-carboxamide is sourced from PubChem (CID 10255473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).