tert-butyl N-[(11S,14R)-5-bromo-11-methyl-10,13-dioxo-4-(pyrrolidin-1-yldiazenyl)-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-14-yl]carbamate

C28H35BrN6O5 — CID 11072179

IUPACtert-butyl N-[(11S,14R)-5-bromo-11-methyl-10,13-dioxo-4-(pyrrolidin-1-yldiazenyl)-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-14-yl]carbamate
SMILESC[C@@H]1NC(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccc(cc2)Oc2cc(cc(Br)c2/N=N/N2CCCC2)CNC1=O
InChIInChI=1S/C28H35BrN6O5/c1-17-25(36)30-16-19-13-21(29)24(33-34-35-11-5-6-12-35)23(15-19)39-20-9-7-18(8-10-20)14-22(26(37)31-17)32-27(38)40-28(2,3)4/h7-10,13,15,17,22H,5-6,11-12,14,16H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)/b34-33+/t17-,22+/m0/s1
InChIKeyBTHGVZJFTCVAKW-KFRSYYIGSA-N
MW615.53 g/mol
LogP4.91
Rot. Bonds3

About tert-butyl N-[(11S,14R)-5-bromo-11-methyl-10,13-dioxo-4-(pyrrolidin-1-yldiazenyl)-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-14-yl]carbamate

tert-butyl N-[(11S,14R)-5-bromo-11-methyl-10,13-dioxo-4-(pyrrolidin-1-yldiazenyl)-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-14-yl]carbamate (PubChem CID 11072179) has the molecular formula C28H35BrN6O5 and a molecular weight of 615.53 g/mol. Its IUPAC name is tert-butyl N-[(11S,14R)-5-bromo-11-methyl-10,13-dioxo-4-(pyrrolidin-1-yldiazenyl)-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(11S,14R)-5-bromo-11-methyl-10,13-dioxo-4-(pyrrolidin-1-yldiazenyl)-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-14-yl]carbamate
PubChem CID11072179
Molecular FormulaC28H35BrN6O5
Molecular Weight615.53 g/mol
Exact Mass614.19
IUPAC Nametert-butyl N-[(11S,14R)-5-bromo-11-methyl-10,13-dioxo-4-(pyrrolidin-1-yldiazenyl)-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-14-yl]carbamate
SMILESC[C@@H]1NC(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccc(cc2)Oc2cc(cc(Br)c2/N=N/N2CCCC2)CNC1=O
InChIInChI=1S/C28H35BrN6O5/c1-17-25(36)30-16-19-13-21(29)24(33-34-35-11-5-6-12-35)23(15-19)39-20-9-7-18(8-10-20)14-22(26(37)31-17)32-27(38)40-28(2,3)4/h7-10,13,15,17,22H,5-6,11-12,14,16H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)/b34-33+/t17-,22+/m0/s1
InChIKeyBTHGVZJFTCVAKW-KFRSYYIGSA-N
XLogP4.91
TPSA133.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.53
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(11S,14R)-5-bromo-11-methyl-10,13-dioxo-4-(pyrrolidin-1-yldiazenyl)-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(11S,14R)-5-bromo-11-methyl-10,13-dioxo-4-(pyrrolidin-1-yldiazenyl)-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-14-yl]carbamate (CID 11072179) is tert-butyl N-[(11S,14R)-5-bromo-11-methyl-10,13-dioxo-4-(pyrrolidin-1-yldiazenyl)-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(11S,14R)-5-bromo-11-methyl-10,13-dioxo-4-(pyrrolidin-1-yldiazenyl)-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(11S,14R)-5-bromo-11-methyl-10,13-dioxo-4-(pyrrolidin-1-yldiazenyl)-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-14-yl]carbamate is C[C@@H]1NC(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccc(cc2)Oc2cc(cc(Br)c2/N=N/N2CCCC2)CNC1=O.
What is the InChIKey of tert-butyl N-[(11S,14R)-5-bromo-11-methyl-10,13-dioxo-4-(pyrrolidin-1-yldiazenyl)-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-14-yl]carbamate?
The InChIKey is BTHGVZJFTCVAKW-KFRSYYIGSA-N. The full InChI is InChI=1S/C28H35BrN6O5/c1-17-25(36)30-16-19-13-21(29)24(33-34-35-11-5-6-12-35)23(15-19)39-20-9-7-18(8-10-20)14-22(26(37)31-17)32-27(38)40-28(2,3)4/h7-10,13,15,17,22H,5-6,11-12,14,16H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)/b34-33+/t17-,22+/m0/s1.
What are the key properties of tert-butyl N-[(11S,14R)-5-bromo-11-methyl-10,13-dioxo-4-(pyrrolidin-1-yldiazenyl)-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-14-yl]carbamate?
tert-butyl N-[(11S,14R)-5-bromo-11-methyl-10,13-dioxo-4-(pyrrolidin-1-yldiazenyl)-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-14-yl]carbamate has a molecular weight of 615.53 g/mol, XLogP of 4.91, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(11S,14R)-5-bromo-11-methyl-10,13-dioxo-4-(pyrrolidin-1-yldiazenyl)-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-14-yl]carbamate is sourced from PubChem (CID 11072179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).