(8R,11S,14R)-5-bromo-14-(tert-butylcarbamoylamino)-N,11-dimethyl-18-nitro-10,13-dioxo-4-prop-2-enoxy-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide

C29H35BrN6O8 — CID 15545207

IUPAC(8R,11S,14R)-5-bromo-14-(tert-butylcarbamoylamino)-N,11-dimethyl-18-nitro-10,13-dioxo-4-prop-2-enoxy-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide
SMILESC=CCOc1c(Br)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]2C(=O)NC
InChIInChI=1S/C29H35BrN6O8/c1-7-10-43-24-18(30)13-17-14-22(24)44-21-9-8-16(12-20(21)36(41)42)11-19(33-28(40)35-29(3,4)5)26(38)32-15(2)25(37)34-23(17)27(39)31-6/h7-9,12-15,19,23H,1,10-11H2,2-6H3,(H,31,39)(H,32,38)(H,34,37)(H2,33,35,40)/t15-,19+,23+/m0/s1
InChIKeyOBSCTFAWUFILLE-FCORRRHLSA-N
MW675.54 g/mol
LogP3.14
Rot. Bonds6

About (8R,11S,14R)-5-bromo-14-(tert-butylcarbamoylamino)-N,11-dimethyl-18-nitro-10,13-dioxo-4-prop-2-enoxy-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide

(8R,11S,14R)-5-bromo-14-(tert-butylcarbamoylamino)-N,11-dimethyl-18-nitro-10,13-dioxo-4-prop-2-enoxy-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide (PubChem CID 15545207) has the molecular formula C29H35BrN6O8 and a molecular weight of 675.54 g/mol. Its IUPAC name is (8R,11S,14R)-5-bromo-14-(tert-butylcarbamoylamino)-N,11-dimethyl-18-nitro-10,13-dioxo-4-prop-2-enoxy-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide.

Molecular Properties

Compound Name(8R,11S,14R)-5-bromo-14-(tert-butylcarbamoylamino)-N,11-dimethyl-18-nitro-10,13-dioxo-4-prop-2-enoxy-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide
PubChem CID15545207
Molecular FormulaC29H35BrN6O8
Molecular Weight675.54 g/mol
Exact Mass674.17
IUPAC Name(8R,11S,14R)-5-bromo-14-(tert-butylcarbamoylamino)-N,11-dimethyl-18-nitro-10,13-dioxo-4-prop-2-enoxy-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide
SMILESC=CCOc1c(Br)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]2C(=O)NC
InChIInChI=1S/C29H35BrN6O8/c1-7-10-43-24-18(30)13-17-14-22(24)44-21-9-8-16(12-20(21)36(41)42)11-19(33-28(40)35-29(3,4)5)26(38)32-15(2)25(37)34-23(17)27(39)31-6/h7-9,12-15,19,23H,1,10-11H2,2-6H3,(H,31,39)(H,32,38)(H,34,37)(H2,33,35,40)/t15-,19+,23+/m0/s1
InChIKeyOBSCTFAWUFILLE-FCORRRHLSA-N
XLogP3.14
TPSA190.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.54
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R,11S,14R)-5-bromo-14-(tert-butylcarbamoylamino)-N,11-dimethyl-18-nitro-10,13-dioxo-4-prop-2-enoxy-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide?
The IUPAC name of (8R,11S,14R)-5-bromo-14-(tert-butylcarbamoylamino)-N,11-dimethyl-18-nitro-10,13-dioxo-4-prop-2-enoxy-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide (CID 15545207) is (8R,11S,14R)-5-bromo-14-(tert-butylcarbamoylamino)-N,11-dimethyl-18-nitro-10,13-dioxo-4-prop-2-enoxy-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide.
What is the SMILES notation for (8R,11S,14R)-5-bromo-14-(tert-butylcarbamoylamino)-N,11-dimethyl-18-nitro-10,13-dioxo-4-prop-2-enoxy-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide?
The canonical SMILES for (8R,11S,14R)-5-bromo-14-(tert-butylcarbamoylamino)-N,11-dimethyl-18-nitro-10,13-dioxo-4-prop-2-enoxy-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide is C=CCOc1c(Br)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]2C(=O)NC.
What is the InChIKey of (8R,11S,14R)-5-bromo-14-(tert-butylcarbamoylamino)-N,11-dimethyl-18-nitro-10,13-dioxo-4-prop-2-enoxy-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide?
The InChIKey is OBSCTFAWUFILLE-FCORRRHLSA-N. The full InChI is InChI=1S/C29H35BrN6O8/c1-7-10-43-24-18(30)13-17-14-22(24)44-21-9-8-16(12-20(21)36(41)42)11-19(33-28(40)35-29(3,4)5)26(38)32-15(2)25(37)34-23(17)27(39)31-6/h7-9,12-15,19,23H,1,10-11H2,2-6H3,(H,31,39)(H,32,38)(H,34,37)(H2,33,35,40)/t15-,19+,23+/m0/s1.
What are the key properties of (8R,11S,14R)-5-bromo-14-(tert-butylcarbamoylamino)-N,11-dimethyl-18-nitro-10,13-dioxo-4-prop-2-enoxy-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide?
(8R,11S,14R)-5-bromo-14-(tert-butylcarbamoylamino)-N,11-dimethyl-18-nitro-10,13-dioxo-4-prop-2-enoxy-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide has a molecular weight of 675.54 g/mol, XLogP of 3.14, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11S,14R)-5-bromo-14-(tert-butylcarbamoylamino)-N,11-dimethyl-18-nitro-10,13-dioxo-4-prop-2-enoxy-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide is sourced from PubChem (CID 15545207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).